======================================================================================================= 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 10.060359999999999 6.7393070000000002 -8.9816900000000004 -5.0301799999999997 6.7393070000000002 8.9816900000000004 -5.0301799999999997 6.7393070000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.109 12.304 12.304 93.768 91.995 91.995 In UNIT-cell, number of atoms: 12 4 total: 16 Inverse Matrix is: 0.0000000000000000 -5.5668810658127808E-002 5.5668810658127808E-002 6.6266680980269763E-002 -3.3133340490134881E-002 -3.3133340490134881E-002 4.9461069711371410E-002 4.9461069711371410E-002 4.9461069711371410E-002 In SUPER-cell, number of atoms: 144 48 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 11 with 192 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/5c42b41e-a21f-4371-86a6-f2382d3d908d/Fe12C4/Dir_lammps ['Fe', 'C'] elements: ['Fe', 'C'] counts: [144, 48] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = 25184.644 Pressure trial 2: scale=1.01 Pressure = -21494.8329 Pressure trial 3: scale=1.0050000000000001 Pressure = 1023.324457 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 = 64081.7357 Pressure trial 2: scale=1.0150000000000001 Pressure = 22743.3489 Pressure trial 3: scale=1.0250000000000001 Pressure = -18335.87466 Pressure trial 4: scale=1.0200000000000002 Pressure = 377.905712 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=1.0200000000000002 Pressure = 39362.96336 Pressure trial 2: scale=1.0300000000000002 Pressure = 457.099914 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5211.7406129288047 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === 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=1.0200000000000002 Pressure = 17654.4367 Pressure trial 2: scale=1.0300000000000002 Pressure = -15701.73988 Pressure trial 3: scale=1.0250000000000004 Pressure = 599.24739 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 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 === running MPFit === Melting temperature and std error: 1275.4312499999999 4933.8716706772184 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 === Find next job to run === 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=1.0250000000000004 Pressure = 15285.208 Pressure trial 2: scale=1.0350000000000004 Pressure = -17446.994718 Pressure trial 3: scale=1.0300000000000005 Pressure = -5623.887462 Pressure trial 4: scale=1.0250000000000006 Pressure = 10800.47381 Pressure trial 5: scale=1.0275000000000005 Pressure = -2531.245452 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 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': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1390.0826049999998 4730.7124940052590 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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=1.0275000000000005 Pressure = 2592.87636 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/3, step_param=1200 Pressure trial 1: scale=1.0275000000000005 Pressure = 2882.12491 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1375/4, step_param=1300 Pressure trial 1: scale=1.0275000000000005 Pressure = 2313.323142 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.0300000000000002 Pressure = -4571.922262 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: 1500/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 9 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 1, 'unresolved': 1} 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: 1491.8589719679999 3961.2115270035692 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 0.5 1.5 2 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1700.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = 4825.4422 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = 1584.344363 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: 1500/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 2, 'unresolved': 2} 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: 1491.0952318220002 4093.6867261493267 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 1 3 4 === Find next job to run === next job: 1 MD duplicate(s) at 1700.0000000000000 K 1700, 1700, 1 Adaptive temp step = 100 1700 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/1, step_param=1000 Pressure trial 1: scale=1.0300000000000002 Pressure = 19877.14876 Pressure trial 2: scale=1.0400000000000003 Pressure = -17294.41438 Pressure trial 3: scale=1.0350000000000004 Pressure = 1179.96274 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 3, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 1493.2351552412481 4003.8418249792367 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 1 3 4 1700 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1700.0000000000000 K next job: 4 MD duplicate(s) at 1700.0000000000000 K 1700, 1700, 4 Adaptive temp step = 100 1700 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/2, step_param=1100 Pressure trial 1: scale=1.0350000000000004 Pressure = 5846.731357 Pressure trial 2: scale=1.0450000000000004 Pressure = -30698.7479 Pressure trial 3: scale=1.0400000000000005 Pressure = -14491.35851 Pressure trial 4: scale=1.0350000000000006 Pressure = 7046.654216 Pressure trial 5: scale=1.0375000000000005 Pressure = -2881.628678 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/3, step_param=1200 Pressure trial 1: scale=1.0375000000000005 Pressure = -5341.48887 Pressure trial 2: scale=1.0325000000000006 Pressure = 3189.341192 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1700/4, step_param=1300 Pressure trial 1: scale=1.0325000000000006 Pressure = 7141.36513 Pressure trial 2: scale=1.0425000000000006 Pressure = -22659.290149 Pressure trial 3: scale=1.0375000000000008 Pressure = -12623.78356 Pressure trial 4: scale=1.0325000000000009 Pressure = 10292.62844 Pressure trial 5: scale=1.0350000000000008 Pressure = -395.670186 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1700, 1700, 4 Adaptive temp step = 100 1700 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': 7, 'liquid': 6, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 1477.7789355553550 39.013779935824402 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 1 3 4 1700 0 4 4 current fit 1 1477.7789355553550 39.013779935824402 possibilities: current fit 0 1477.7789355553550 39.013779935824402 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 -8.385160 0.128383 995.810633 10.171736 3555.205411 -0.00000121 down 3.41141360e-07 P1 (1) solid solid solid 1.75452700e-08 6.38909754e-07 Both original halves agree 11100 RESOLVED 1250/1 -8.344825 0.163232 1266.115525 10.279241 3808.161313 -0.00000432 down 3.13262228e-07 P1 (1) solid solid solid 0.00000000e+00 7.70717168e-07 Both original halves agree 11100 RESOLVED 1375/1 -8.319343 0.176138 1366.220925 10.343271 11536.890545 -0.00000211 down 7.16539725e-07 P1 (1) solid solid solid 3.05092800e-09 1.43002852e-06 Both original halves agree 11100 RESOLVED 1375/2 -8.319586 0.177302 1375.246715 10.413149 929.160641 -0.00000155 down 5.51221804e-07 P1 (1) solid solid solid 0.00000000e+00 1.28300555e-06 Both original halves agree 21200 RESOLVED 1375/3 -8.313317 0.176938 1372.424780 10.434938 -1817.618752 -0.00000033 down 1.45117807e-06 P1 (1) solid solid solid 0.00000000e+00 2.78822686e-06 Both original halves agree 41300 RESOLVED 1375/4 -8.319715 0.176447 1368.615025 10.403764 652.679827 -0.00000160 down 1.11555715e-06 P1 (1) solid solid solid 8.22765230e-09 2.17295825e-06 Both original halves agree 21400 RESOLVED 1500/1 -8.215782 0.194087 1505.444675 10.725778 2399.088951 0.00000084 up 1.15991284e-05 P1 (1) liquid liquid liquid 1.03318948e-05 1.28663620e-05 Both original halves agree 61100 RESOLVED 1500/2 -8.254625 0.194697 1510.176545 10.617687 -1145.675391 0.00000012 up 5.20326543e-06 P1 (1) unresolved solid unresolved 2.94713419e-06 7.45939667e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 1500/3 -8.207783 0.194414 1507.978640 10.800799 -4897.304179 0.00000129 up 1.42659607e-05 P1 (1) liquid liquid liquid 1.35376108e-05 1.49943106e-05 Both original halves agree 51300 RESOLVED 1500/4 -8.266137 0.193435 1500.383720 10.595254 -2242.161456 0.00000006 up 3.27271288e-06 P1 (1) unresolved solid unresolved 1.50795600e-06 5.03746977e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 1700/1 -8.161991 0.220579 1710.930125 10.967324 -4586.221891 0.00000404 up 2.51184302e-05 P1 (1) liquid liquid liquid 2.21048251e-05 2.27187446e-05 Both original halves agree 21100 RESOLVED 1700/2 -8.159777 0.217543 1687.383905 10.979876 -4368.410001 0.00000417 up 2.84796165e-05 P1 (1) liquid liquid liquid 2.63398246e-05 3.06194083e-05 Both original halves agree 21200 RESOLVED 1700/3 -8.163561 0.219944 1706.005650 10.925208 -1018.223289 0.00000569 up 3.09402397e-05 P1 (1) liquid liquid liquid 2.95024137e-05 3.23780657e-05 Both original halves agree 11300 RESOLVED 1700/4 -8.163954 0.220419 1709.687200 10.948840 -2866.004475 0.00000342 up 2.43821398e-05 P1 (1) liquid liquid liquid 2.27134518e-05 2.60508279e-05 Both original halves agree 21400 RESOLVED 500/1 -8.493927 0.064023 496.598283 9.862265 -970.060709 0.00000030 up 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 15 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 6, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/5c42b41e-a21f-4371-86a6-f2382d3d908d/Fe12C4/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 53 Total wall time = 9:51:05 Total seconds = 35465 Total GPU hours = 9.85 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 1477.778935555355 STD_LMP = 39.0137799358244 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 1477.778935555355 STD_LMP = 39.0137799358244 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===