======================================================================================================= 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 -10.144488000000001 0.0000000000000000 9.1620240000000006 0.0000000000000000 11.643280000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.144 9.162 11.643 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 2 2 8 total: 14 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5886451240543907E-002 0.0000000000000000 0.10914618865875050 -0.0000000000000000 -9.8575699434017769E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 8 8 8 32 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/14823f9b-020d-4aa3-97a1-1a7f6ab95d36/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] solid atom IDs: 1:56 liquid atom IDs: 57:112 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 = 4805.536982 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 = 6786.849959 Pressure trial 2: scale=1.01 Pressure = -4960.410723 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=1.01 Pressure = -1268.859775 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=1.01 Pressure = 16868.02862 Pressure trial 2: scale=1.02 Pressure = 14222.79821 Pressure trial 3: scale=1.03 Pressure = 6543.56615 Pressure trial 4: scale=1.04 Pressure = 4920.59234 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 6621.9166234339282 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=1.04 Pressure = 10223.46416 Pressure trial 2: scale=1.05 Pressure = -211.83052 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 10792.999729646886 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=1.04 Pressure = 6644.940982 Pressure trial 2: scale=1.05 Pressure = -854.163604 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 10887.220098873926 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=1.04 Pressure = -8527.551909 Pressure trial 2: scale=1.0350000000000001 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=1.05 Pressure = 4665.45668 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=1.05 Pressure = 1274.75597 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': 9, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2405.0110374152005 9712.4220575449035 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 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=1.05 Pressure = 6271.360643 Pressure trial 2: scale=1.06 Pressure = -3068.23817 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=1.06 Pressure = -3473.10755 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 10, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2497.6108237000003 10076.940210866884 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.06 Pressure = 2437.783101 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2484.7489525731999 11856.736856308753 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.06 Pressure = -923.16324 Production: at most 8 blocks of 10000 steps, including the first Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2480.2098364770363 202.81828729947088 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 4 4 current fit 1 2480.2098364770363 202.81828729947088 possibilities: current fit 1 2480.4221501395969 202.91968137873798 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 2479.8794654020517 202.50593724621402 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2480.0426807993986 198.69969241777602 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2481.2148963593768 198.51564171035028 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2482.4066570735695 191.37932808356166 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2482.1268839321137 191.78121105513020 2000.0000000000000 8.0000000000000000 0.0000000000000000 8 1 2509.2375886276714 150.80872173118877 2000.0000000000000 6.0000000000000000 2.0000000000000000 8 1 2319.2948205398998 10600.515487143770 2400.0000000000000 4.0000000000000000 4.0000000000000000 8 1 2456.7759813960870 182.45209968956337 2400.0000000000000 5.0000000000000000 3.0000000000000000 8 1 2539.6682743783558 181.83756718963164 2800.0000000000000 2.0000000000000000 6.0000000000000000 8 1 2470.7349563374087 175.28576432662371 2800.0000000000000 2.0000000000000000 6.0000000000000000 8 1 2470.7752410161334 175.89372669367546 3200.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2446.2246651645878 146.56753712474838 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 2480.0578107916367 199.26135608400472 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2482.0744347216751 185.36512763044931 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2491.1624184650750 163.59843242147400 2200.0000000000000 3.0000000000000000 1.0000000000000000 4 1 2483.5546057179381 193.55120748705738 2600.0000000000000 1.0000000000000000 3.0000000000000000 4 1 2431.9192785149312 159.36757955548097 3000.0000000000000 0.0000000000000000 4.0000000000000000 4 1 2435.7676640972049 141.95489058065772 === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K 3000, 3000, 4 Adaptive temp step = 100 3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/1, step_param=1000 Pressure trial 1: scale=1.07 Pressure = -3085.10198 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/2, step_param=1100 Pressure trial 1: scale=1.07 Pressure = 1895.27498 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/3, step_param=1200 Pressure trial 1: scale=1.07 Completed! Phase: solid 2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/6, step_param=1500 Pressure trial 1: scale=1.05 Pressure = -7252.88044 Pressure trial 2: scale=1.0450000000000002 Pressure = -2711.416297 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=1.0450000000000002 Pressure = -31.22482 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=1.0450000000000002 Pressure = -302.2042 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 === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/14823f9b-020d-4aa3-97a1-1a7f6ab95d36/Cs2Ti2Al2O8/Dir_lammps ['Cs', 'Ti', 'Al', 'O'] elements: ['Cs', 'Ti', 'Al', 'O'] counts: [8, 8, 8, 32] solid atom IDs: 1:56 liquid atom IDs: 57:112 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: 4/1 usable completed; 4 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: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 27 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 15} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2418.6810381763707 121.17018041030660 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2418.6810381763707 121.17018041030660 possibilities: current fit 1 2418.5776122698608 121.51499776382411 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 2418.4385369397451 121.57251249502481 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2419.4248487539771 120.83019917875204 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2418.9611634335670 120.55146046503742 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2420.6345919402115 119.37203562514973 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 2420.3521190839388 119.05360371019430 2000.0000000000000 8.0000000000000000 0.0000000000000000 8 1 2444.7206515843395 99.909854848005651 2000.0000000000000 6.0000000000000000 2.0000000000000000 8 1 2295.2045854051503 171.76823941046334 2400.0000000000000 8.0000000000000000 8.0000000000000000 16 1 2409.0982170797984 98.569147958258313 2400.0000000000000 10.000000000000000 6.0000000000000000 16 1 2488.7528914698823 90.218241099919439 2800.0000000000000 2.0000000000000000 6.0000000000000000 8 1 2426.4937671569242 126.01150061036967 2800.0000000000000 2.0000000000000000 6.0000000000000000 8 1 2427.3949335642228 125.63436790538643 3000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2409.5554108322121 106.73061084962548 3000.0000000000000 1.0000000000000000 7.0000000000000000 8 1 2430.3094859288599 142.25792697913749 3200.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2414.5304287801023 108.87521723276905 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 2418.7148035120786 121.75047688832858 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2419.7753478321742 118.36995310750810 1750.0000000000000 4.0000000000000000 0.0000000000000000 16 1 2488.7528914698823 90.218241099919439 2800.0000000000000 2.0000000000000000 6.0000000000000000 8 1 2426.4937671569242 126.01150061036967 2800.0000000000000 2.0000000000000000 6.0000000000000000 8 1 2427.3949335642228 125.63436790538643 3000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2409.5554108322121 106.73061084962548 3000.0000000000000 1.0000000000000000 7.0000000000000000 8 1 2430.3094859288599 142.25792697913749 3200.0000000000000 0.0000000000000000 8.0000000000000000 8 1 2414.5304287801023 108.87521723276905 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 2418.7148035120786 121.75047688832858 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2419.7753478321742 118.36995310750810 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 2430.1888671149750 107.93447504569170 2200.0000000000000 3.0000000000000000 1.0000000000000000 4 1 2417.2193075308232 108.45550843571506 2600.0000000000000 1.0000000000000000 3.0000000000000000 4 1 2408.2357756131114 112.97666524841097 2900.0000000000000 0.0000000000000000 4.0000000000000000 4 1 2405.5593634194056 105.43578257975685 3100.0000000000000 0.0000000000000000 4.0000000000000000 4 1 2412.8367912404783 108.25915021253803 === Find next job to run === next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 8 Adaptive temp step = 100 2000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/5, step_param=1400 Pressure trial 1: scale=1.0350000000000001 Pressure = -1173.407947 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/6, step_param=1500 Pressure trial 1: scale=1.0350000000000001 Pressure = 7825.644747 Pressure trial 2: scale=1.0450000000000002 Pressure = -5467.14851 Pressure trial 3: scale=1.0400000000000003 Pressure = 1595.40293 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/7, step_param=1600 Pressure trial 1: scale=1.0400000000000003 Pressure = -93.705198 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/8, step_param=1700 Pressure trial 1: scale=1.0400000000000003 Pressure = 55.69769 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 31 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 15} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2444.0887441462728 99.387146463197439 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2400 4 4 8 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2444.0887441462728 99.387146463197439 possibilities: current fit 1 2444.6658570828736 99.371749644235052 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 -7.327372 0.128671 1004.409685 19.624613 3198.559574 0.00000038 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.257893 0.189514 1479.351445 20.034184 -5452.369755 -0.00000037 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -7.068696 0.255808 1996.845840 22.091473 -336.991757 0.00000166 up 7.44495625e-07 P1 (1) solid solid solid 0.00000000e+00 1.53185672e-06 Both original halves agree 11100 RESOLVED 2000/2 -7.086129 0.257396 2009.243050 21.358739 3719.282449 0.00000109 up 1.89599580e-08 P1 (1) solid solid solid 0.00000000e+00 1.50387469e-08 Both original halves agree 11200 RESOLVED 2000/3 -7.055567 0.253875 1981.752980 23.476272 -5661.119278 0.00000201 up 0.00000000e+00 P1 (1) solid solid solid 3.37847006e-07 0.00000000e+00 Both original halves agree 21300 RESOLVED 2000/4 -7.084328 0.251004 1959.348420 21.822037 -1061.409606 -0.00000244 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2000/5 -7.048161 0.254807 1989.030155 22.967287 -4970.134299 0.00000076 up 1.93004555e-06 solid solid solid 5.65395676e-07 6.22646903e-07 Both original halves agree 21500 RESOLVED 2000/6 -7.053956 0.251450 1962.829280 22.170265 -2008.741929 0.00000439 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED 2000/7 -7.089105 0.261179 2038.772540 22.647873 -2170.164855 -0.00000061 down 1.59329213e-06 solid solid solid 1.07015097e-06 2.11643329e-06 Both original halves agree 21700 RESOLVED 2000/8 -7.078296 0.255757 1996.449960 22.584700 -5105.351791 -0.00000017 down 0.00000000e+00 solid solid solid 9.69735362e-07 0.00000000e+00 Both original halves agree 21800 RESOLVED 2400/1 -6.960868 0.313943 2450.646075 27.141505 -2231.069631 0.00000071 up 1.62638390e-05 P1 (1) liquid liquid liquid 1.67529648e-05 1.29379385e-05 Both original halves agree 81100 RESOLVED 2400/2 -7.018698 0.312261 2437.516870 22.704113 1974.580900 -0.00000809 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2400/3 -6.923982 0.301667 2354.824105 26.178768 3163.615081 0.00000042 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.64744682e-06 Both original halves agree 61300 RESOLVED 2400/4 -6.963459 0.304598 2377.705050 25.179296 3299.382668 0.00000065 up 1.29090777e-05 P1 (1) liquid liquid liquid 1.39727094e-05 1.18454461e-05 Both original halves agree 31400 RESOLVED 2400/5 -6.972010 0.306311 2391.076485 23.748432 6092.505954 0.00000058 up 1.14170642e-06 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED 2400/6 -6.937227 0.306514 2392.654680 23.032453 3812.980335 0.00000173 up 1.70517710e-05 P1 (1) liquid liquid liquid 2.10668835e-05 1.30366585e-05 Both original halves agree 11600 RESOLVED 2400/7 -7.025119 0.307256 2398.449500 22.405982 465.146773 -0.00000132 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED 2400/8 -6.940740 0.307074 2397.031765 26.379178 356.299246 0.00000075 up 2.02944035e-05 P1 (1) liquid liquid liquid 1.96156631e-05 2.08587013e-05 Both original halves agree 41800 RESOLVED 2800/1 -6.869976 0.357201 2788.325865 25.806965 7162.923826 0.00000226 up 1.16557028e-05 P1 (1) liquid liquid liquid 1.01890092e-05 1.31223965e-05 Both original halves agree 21100 RESOLVED 2800/2 -6.873654 0.361457 2821.548735 23.665344 8596.324452 -0.00000255 down 5.01602284e-05 P1 (1) liquid liquid liquid 4.44297138e-05 2.71748440e-05 Both original halves agree 11200 RESOLVED 2800/3 -6.883029 0.351246 2741.841315 23.615999 6250.038457 0.00000395 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -6.880280 0.360907 2817.254555 24.225268 5616.837333 -0.00000610 down 3.80510706e-05 P1 (1) liquid liquid liquid 1.04827927e-05 3.01281300e-05 Both original halves agree 11400 RESOLVED 3000/1 -6.773269 0.379871 2965.287680 28.427684 401.594190 0.00000126 up 4.28765882e-05 P1 (1) liquid liquid liquid 6.25173896e-05 2.32357867e-05 Both original halves agree 41100 RESOLVED 3000/2 -6.813682 0.380831 2972.780710 26.163773 2599.764308 -0.00000098 down 6.81083246e-05 P1 (1) liquid liquid liquid 4.27206834e-05 5.60965255e-05 Both original halves agree 21200 RESOLVED 3000/3 -6.793399 0.376244 2936.973915 26.786761 4759.228828 0.00000066 up 2.97032558e-05 P1 (1) liquid liquid liquid 2.06115458e-05 3.87949657e-05 Both original halves agree 21300 RESOLVED 3000/4 -6.800292 0.383123 2990.670105 25.323424 2642.775062 0.00000264 up 3.05064773e-05 P1 (1) liquid liquid liquid 2.98585429e-05 3.11544116e-05 Both original halves agree 11400 RESOLVED 3200/1 -6.770552 0.402944 3145.394165 24.167819 7563.034779 0.00000276 up 3.54661396e-05 P1 (1) liquid liquid liquid 5.73471348e-05 1.35851443e-05 Both original halves agree 11100 RESOLVED 3200/2 -6.785746 0.420180 3279.942270 24.512767 9835.539740 0.00000045 up 8.51207304e-05 P1 (1) liquid liquid liquid 9.03989474e-05 5.57761574e-05 Both original halves agree 11200 RESOLVED 3200/3 -6.757948 0.409250 3194.622460 24.585949 4315.163032 0.00000141 up 3.91420203e-05 P1 (1) liquid liquid liquid 4.40820041e-05 3.42020365e-05 Both original halves agree 11300 RESOLVED 3200/4 -6.779536 0.403615 3150.634920 24.581017 5693.359076 -0.00000125 down 4.42490979e-05 P1 (1) liquid liquid liquid 1.64672836e-05 7.20309121e-05 Both original halves agree 11400 RESOLVED 500/1 -7.389139 0.063270 493.890096 19.495534 695.705129 -0.00000020 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 31 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 15} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/14823f9b-020d-4aa3-97a1-1a7f6ab95d36/Cs2Ti2Al2O8/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 31 Total log files (incl. subruns) = 77 Total wall time = 8:59:45 Total seconds = 32385 Total GPU hours = 9.00 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2444.088744146273 STD_LMP = 99.38714646319744 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.00206991 PBE_energy_eV_per_atom = -7.00155480 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.58098583e-02 eV/atom SEM_PBE_solid = 3.62519007e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.95412540 PBE_energy_eV_per_atom = -6.95486443 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.21893320e-02 eV/atom SEM_PBE_liquid = 1.31737905e-02 eV/atom DH_LMP_raw_PBE = 0.04794451 eV/atom DH_LMP_PBE = 0.04794451 eV/atom DH_PBE = 0.04669037 eV/atom STD_DH_LMP_PBE = 3.78275795e-02 eV/atom STD_DH_PBE = 3.85713502e-02 eV/atom COV_DH_PBE_LMP = 1.45787499e-03 (eV/atom)^2 DH_raw_PBE = 0.04669037 eV/atom MT_PBE = 2380.15594353 K STD_PBE = 152.23942004 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2444.088744146273 STD_LMP = 99.38714646319744 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.00206991 R2SCAN_energy_eV_per_atom = -12.38187838 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 3.58098583e-02 eV/atom SEM_R2SCAN_solid = 4.01373067e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.95412540 R2SCAN_energy_eV_per_atom = -12.32764402 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.21893320e-02 eV/atom SEM_R2SCAN_liquid = 1.49716167e-02 eV/atom DH_LMP_raw_R2SCAN = 0.04794451 eV/atom DH_LMP_R2SCAN = 0.04794451 eV/atom DH_R2SCAN = 0.05423436 eV/atom STD_DH_LMP_R2SCAN = 3.78275795e-02 eV/atom STD_DH_R2SCAN = 4.28386822e-02 eV/atom COV_DH_R2SCAN_LMP = 1.61002212e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.05423436 eV/atom MT_R2SCAN = 2764.72946716 K STD_R2SCAN = 272.30797651 K === DFT corrections end ===