======================================================================================================= 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: 3.7330455100000002 9.2451754899999994 1.2161592399999996 8.1198481300000012 -4.5901409600000003 3.7264719100000003 4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.044 10.044 10.044 85.684 85.684 94.316 In UNIT-cell, number of atoms: 8 1 6 total: 15 Inverse Matrix is: 4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002 8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003 2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002 In SUPER-cell, number of atoms: 56 7 42 total: 105 POSCAR_STRCT atoms = 105 Accepted radius = 11 with 105 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/c886027a-755d-4367-86c4-4e60db911ed1/Li8SiO6/Dir_lammps ['Li', 'Si', 'O'] elements: ['Li', 'Si', 'O'] counts: [56, 7, 42] solid atom IDs: 1:105 liquid atom IDs: 106:210 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 = 31398.2954 Pressure trial 2: scale=1.01 Pressure = 15980.85601 Pressure trial 3: scale=1.02 Pressure = 8432.04103 Pressure trial 4: scale=1.03 Pressure = -1353.920365 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=1.03 Pressure = 16549.3609 Pressure trial 2: scale=1.04 Pressure = 6093.07606 Pressure trial 3: scale=1.05 Pressure = -2944.32936 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=1.05 Pressure = 14701.6245 Pressure trial 2: scale=1.06 Pressure = 9348.596536 Pressure trial 3: scale=1.07 Pressure = 7544.435043 Pressure trial 4: scale=1.08 Pressure = -4102.122712 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=1.08 Pressure = 9501.11217 Pressure trial 2: scale=1.09 Pressure = 1860.72775 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7256.6022879713992 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 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=1.09 Pressure = 2303.02076 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1750 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': 3, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1539.1992590000000 7288.2047817986913 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = 1968.73898 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1625 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': 3, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1538.8273520000000 7286.9464275396567 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 2598.19676 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 4053.57415 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 605.43533 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1625, 1625, 4 Adaptive temp step = 100 1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 1539.42748 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 2876.23564 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 645.730359 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1625 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': 3, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1244.1471213791103 274.87734295663194 500 1 0 1 1000 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.05 Pressure = 11068.11749 Pressure trial 2: scale=1.06 Pressure = 6118.66797 Pressure trial 3: scale=1.07 Pressure = -8119.76848 Pressure trial 4: scale=1.0650000000000002 Pressure = 2310.523805 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1250, 1250, 1 Adaptive temp step = 100 1250 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1364.1957251028123 170.72083393117754 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = -7642.6633 Pressure trial 2: scale=1.0750000000000002 Pressure = -1735.92938 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1375, 1375, 1 Adaptive temp step = 100 1375 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 10} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1242.9072330764175 219.00097751285995 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/2, step_param=1100 Pressure trial 1: scale=1.0650000000000002 Pressure = 454.62819 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: 1250/2 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': 4, 'unresolved': 1, 'liquid': 10} 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: 1214.6522679357847 222.52796620733412 500 1 0 1 1000 1 0 1 1250 1.5 0.5 2 1375 0 1 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/1, step_param=1000 Pressure trial 1: scale=1.05 Pressure = 7221.08669 Pressure trial 2: scale=1.06 Pressure = 542.873698 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1250, 1250, 4 Adaptive temp step = 100 1250 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.0650000000000002 Pressure = -5111.856086 Pressure trial 2: scale=1.0600000000000003 Pressure = -3036.34702 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.0600000000000003 Pressure = 534.57125 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 1375, 1375, 4 Adaptive temp step = 100 1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/2, step_param=1100 Pressure trial 1: scale=1.0750000000000002 Pressure = 3570.48033 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.0750000000000002 Pressure = 3562.53109 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0750000000000002 Pressure = -1749.28521 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1125, 1125, 1 Adaptive temp step = 100 1125 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 5, 'unresolved': 1, 'liquid': 15} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1136.9197138654811 174.16120780522971 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 1.5 2.5 4 1375 0 4 4 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/2, step_param=1100 Pressure trial 1: scale=1.06 Pressure = -3028.964694 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.06 Pressure = -774.074865 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.06 Pressure = -3099.4348 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1125, 1125, 4 Adaptive temp step = 100 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 15} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1242.0697948539205 64.925344110860777 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1.5 2.5 4 1375 0 4 4 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1242.0697948539205 64.925344110860777 possibilities: current fit 1 1241.7668023949086 65.172263875572412 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 -5.286923 0.127016 987.342755 11.008821 -120.785064 -0.00000047 down 1.10841224e-06 P1 (1) solid solid solid 0.00000000e+00 2.28497428e-06 Both original halves agree 11100 RESOLVED 1125/1 -5.258112 0.141752 1101.889840 11.203180 -823.648343 -0.00000062 down 2.17356130e-06 P1 (1) solid solid solid 1.91745319e-06 2.42966941e-06 Both original halves agree 11100 RESOLVED 1125/2 -5.260019 0.146768 1140.876285 11.346934 -2364.385186 -0.00000091 down 0.00000000e+00 P1 (1) solid solid solid 1.22518803e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 1125/3 -5.260382 0.145412 1130.339350 11.232487 1492.514615 -0.00000054 down 1.56410611e-06 P1 (1) solid solid solid 1.10663985e-06 1.43920256e-06 Both original halves agree 21300 RESOLVED 1125/4 -5.254362 0.143808 1117.873910 11.253348 -1055.696614 -0.00000007 down 1.94775469e-06 P1 (1) solid solid solid 1.67713313e-06 2.21837625e-06 Both original halves agree 41400 RESOLVED 1250/1 -5.232479 0.160364 1246.563070 11.420485 1161.100030 -0.00000002 down 1.42833742e-06 P1 (1) solid solid solid 0.00000000e+00 2.86324843e-06 Both original halves agree 21100 RESOLVED 1250/2 -5.237042 0.157890 1227.336220 11.318870 -270.782849 -0.00000002 down 6.65302059e-06 P1 (1) unresolved liquid unresolved 9.99751965e-06 3.30852153e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1250/3 -5.237379 0.162710 1264.800290 11.447819 357.122418 0.00000009 up 1.69814109e-05 P1 (1) liquid liquid liquid 1.59339850e-05 1.80288368e-05 Both original halves agree 31300 RESOLVED 1250/4 -5.233429 0.159879 1242.794000 11.489760 -3720.474853 0.00000132 up 1.68381327e-05 P1 (1) liquid liquid liquid 1.22137175e-05 2.14625480e-05 Both original halves agree 11400 RESOLVED 1375/1 -5.202762 0.176665 1373.278280 11.672685 655.008096 -0.00000003 down 1.71679151e-05 P1 (1) liquid liquid liquid 2.19299214e-05 1.24059088e-05 Both original halves agree 51100 RESOLVED 1375/2 -5.200539 0.176123 1369.067550 11.767652 -939.919784 -0.00000001 down 1.46164643e-05 P1 (1) liquid liquid liquid 1.50959043e-05 1.41370243e-05 Both original halves agree 51200 RESOLVED 1375/3 -5.202091 0.175499 1364.218830 11.770663 -2566.736804 0.00000057 up 2.37405884e-05 P1 (1) liquid liquid liquid 3.27749328e-05 1.47062439e-05 Both original halves agree 11300 RESOLVED 1375/4 -5.202092 0.175426 1363.645560 11.735951 -2192.040275 0.00000002 up 2.21669839e-05 P1 (1) liquid liquid liquid 1.41821126e-05 3.01518551e-05 Both original halves agree 11400 RESOLVED 1500/1 -5.179286 0.194594 1512.648630 11.942601 -77.955623 -0.00000006 down 2.16857887e-07 P1 (1) solid solid solid 2.28217770e-06 0.00000000e+00 Both original halves agree 31100 RESOLVED 1500/2 -5.181954 0.194619 1512.840245 11.939432 2255.331596 -0.00000017 down 2.15294765e-05 P1 (1) liquid liquid liquid 1.71222787e-05 2.59366743e-05 Both original halves agree 21200 RESOLVED 1500/3 -5.181872 0.193686 1505.587035 11.957313 -373.837738 0.00000041 up 1.19330312e-05 P1 (1) liquid liquid liquid 9.40483849e-06 1.44612240e-05 Both original halves agree 11300 RESOLVED 1500/4 -5.181773 0.193854 1506.897905 11.969515 -471.708680 -0.00000032 down 2.08246115e-05 P1 (1) liquid liquid liquid 2.32780094e-05 1.83712136e-05 Both original halves agree 11400 RESOLVED 1625/1 -5.153589 0.208430 1620.201620 12.233260 -2210.153520 0.00000016 up 1.81572190e-05 P1 (1) liquid liquid liquid 1.93377286e-05 1.69767094e-05 Both original halves agree 11100 RESOLVED 1625/2 -5.153038 0.210360 1635.199815 12.182097 -463.918366 0.00000017 up 1.63526235e-05 P1 (1) liquid liquid liquid 1.84571917e-05 1.42480552e-05 Both original halves agree 31200 RESOLVED 1625/3 -5.150865 0.209419 1627.890120 12.343794 -2420.037064 0.00000020 up 1.61389847e-05 P1 (1) liquid liquid liquid 2.21423774e-05 1.01355920e-05 Both original halves agree 21300 RESOLVED 1625/4 -5.148888 0.206216 1602.991380 12.137469 3512.199911 0.00000077 up 3.29180963e-05 P1 (1) liquid liquid liquid 3.14879836e-05 3.43482090e-05 Both original halves agree 11400 RESOLVED 1750/1 -5.133671 0.224070 1741.777955 12.510763 -674.325150 0.00000006 up 2.07296487e-05 P1 (1) liquid liquid liquid 2.91944886e-05 1.22648087e-05 Both original halves agree 31100 RESOLVED 2000/1 -5.083785 0.257081 1998.381880 13.017270 1024.839539 0.00000112 up 2.93370456e-05 P1 (1) liquid liquid liquid 1.91938431e-05 3.94802480e-05 Both original halves agree 21100 RESOLVED 500/1 -5.379983 0.064511 501.470575 10.541092 -1535.127152 -0.00000004 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 15} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/c886027a-755d-4367-86c4-4e60db911ed1/Li8SiO6/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 63 Total wall time = 5:19:45 Total seconds = 19185 Total GPU hours = 5.33 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1242.0697948539205 STD_LMP = 64.92534411086078 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.25549514 PBE_energy_eV_per_atom = -5.26094201 N_solid_PBE = 5 SEM_lammps_solid_PBE = 6.98937697e-03 eV/atom SEM_PBE_solid = 7.21890319e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.23346270 PBE_energy_eV_per_atom = -5.23981695 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.41774090e-03 eV/atom SEM_PBE_liquid = 2.44152604e-03 eV/atom DH_LMP_raw_PBE = 0.02203244 eV/atom DH_LMP_PBE = 0.02203244 eV/atom DH_PBE = 0.02112505 eV/atom STD_DH_LMP_PBE = 7.39573266e-03 eV/atom STD_DH_PBE = 7.62060448e-03 eV/atom COV_DH_PBE_LMP = 5.62398018e-05 (eV/atom)^2 Cp_solid_PBE = 2.46760952e-04 eV/atom/K Cp_liquid_PBE = 2.46760952e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.02112505 eV/atom MT_PBE = 1190.91601077 K STD_PBE = 74.15121837 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1242.0697948539205 STD_LMP = 64.92534411086078 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.25549514 R2SCAN_energy_eV_per_atom = -6.29102323 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 6.98937697e-03 eV/atom SEM_R2SCAN_solid = 7.97292035e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.23346270 R2SCAN_energy_eV_per_atom = -6.26774586 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.41774090e-03 eV/atom SEM_R2SCAN_liquid = 3.03109413e-03 eV/atom DH_LMP_raw_R2SCAN = 0.02203244 eV/atom DH_LMP_R2SCAN = 0.02203244 eV/atom DH_R2SCAN = 0.02327737 eV/atom STD_DH_LMP_R2SCAN = 7.39573266e-03 eV/atom STD_DH_R2SCAN = 8.52965360e-03 eV/atom COV_DH_R2SCAN_LMP = 6.29497793e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.46760952e-04 eV/atom/K Cp_liquid_R2SCAN = 2.46760952e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.02327737 eV/atom MT_R2SCAN = 1312.25210942 K STD_R2SCAN = 85.02590399 K === DFT corrections end ===