======================================================================================================= 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: 4.3814397400000002 0.0000000000000000 -10.118499790000001 9.4931187700000006 -4.1308621199999997 3.7944374399999998 -3.6512014500000003 -10.327155299999999 -1.2648124999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.026 11.026 11.026 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002 -1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002 -8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/f1000b06-bac8-42f2-8382-886169f08301/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 23217.4222 Pressure trial 2: scale=1.01 Pressure = -12701.0331 Pressure trial 3: scale=1.0050000000000001 Pressure = 4406.14973 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 = 63914.7153 Pressure trial 2: scale=1.0150000000000001 Pressure = 26407.3981 Pressure trial 3: scale=1.0250000000000001 Pressure = -5201.786223 Pressure trial 4: scale=1.0200000000000002 Pressure = 9731.40846 Pressure trial 5: scale=1.0225000000000002 Pressure = 2372.546544 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=1.0225000000000002 Pressure = 39379.28 Pressure trial 2: scale=1.0325000000000002 Pressure = 13536.51817 Pressure trial 3: scale=1.0425000000000002 Pressure = -14710.5743 Pressure trial 4: scale=1.0375000000000003 Pressure = 66.15743 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 5207.8237209980352 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=1.0225000000000002 Pressure = 23883.41903 Pressure trial 2: scale=1.0325000000000002 Pressure = -8330.22044 Pressure trial 3: scale=1.0275000000000003 Pressure = 6371.85055 Pressure trial 4: scale=1.0300000000000002 Pressure = -654.187853 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 4948.8858579793396 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=1.0375000000000003 Pressure = -5496.607119 Pressure trial 2: scale=1.0325000000000004 Pressure = 6622.78356 Pressure trial 3: scale=1.0350000000000004 Pressure = -2155.729721 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 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: 1274.8314000000003 4950.5076652133994 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 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 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=1.0300000000000002 Pressure = 2484.102761 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = 1065.27047 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = -178.209111 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1250 K: 4/4 usable completed; 4 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=1.0350000000000004 Pressure = 1331.706297 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=1.0350000000000004 Pressure = -3572.993856 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=1.0350000000000004 Pressure = -4126.991656 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 Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1368.7619439999999 4497.2105169525757 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 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 1500.0000000000000 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=1.0375000000000003 Pressure = -4075.51195 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=1.0375000000000003 Pressure = -647.1473 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=1.0375000000000003 Pressure = -1973.7681 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 1500, 1500, 4 Adaptive temp step = 100 1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1377.0529743741886 45.772453153693029 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 2 2 4 1500 0 4 4 current fit 1 1377.0529743741886 45.772453153693029 possibilities: current fit 0 1377.0529743741886 45.772453153693029 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 -3.963891 0.127893 993.668293 12.349433 13230.958010 -0.00000243 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1250/1 -3.925433 0.162190 1260.138610 12.518679 14710.037235 -0.00000520 down 3.04292965e-08 P1 (1) solid solid solid 0.00000000e+00 1.55439411e-07 Both original halves agree 11100 RESOLVED 1250/2 -3.925783 0.161085 1251.558160 12.514961 15116.885610 -0.00000417 down 0.00000000e+00 P1 (1) solid solid solid 1.02448575e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 1250/3 -3.924260 0.160773 1249.134045 12.517522 15266.967835 -0.00000760 down 8.99257273e-08 P1 (1) solid solid solid 4.91736137e-09 1.74934093e-07 Both original halves agree 11300 RESOLVED 1250/4 -3.921878 0.163240 1268.301035 12.592276 8736.848959 -0.00001109 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1375/1 -3.765072 0.176675 1372.684510 13.485285 -1724.249900 0.00000419 up 2.92957409e-05 P1 (1) liquid liquid liquid 2.41226402e-05 3.44688416e-05 Both original halves agree 11100 RESOLVED 1375/2 -3.887768 0.177911 1382.286630 12.847069 -1562.725066 -0.00001371 down 1.19662093e-07 P1 (1) solid solid solid 0.00000000e+00 3.24394869e-07 Both original halves agree 11200 RESOLVED 1375/3 -3.765206 0.177154 1376.406935 13.514758 -4827.146575 0.00000393 up 2.68721207e-05 P1 (1) liquid liquid liquid 3.21513387e-05 2.15929028e-05 Both original halves agree 11300 RESOLVED 1375/4 -3.901664 0.175026 1359.870325 12.621420 15722.658350 -0.00000636 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.26765290e-09 Both original halves agree 11400 RESOLVED 1500/1 -3.736311 0.191159 1485.218110 13.656420 -2123.508703 0.00000562 up 3.77077682e-05 P1 (1) liquid liquid liquid 3.59011070e-05 3.95144294e-05 Both original halves agree 11100 RESOLVED 1500/2 -3.732739 0.191510 1487.946235 13.712698 -3775.518396 0.00000498 up 3.33138085e-05 P1 (1) liquid liquid liquid 3.34361348e-05 3.31914821e-05 Both original halves agree 11200 RESOLVED 1500/3 -3.729825 0.191849 1490.580925 13.748292 -6683.151203 0.00000402 up 4.54703877e-05 P1 (1) liquid liquid liquid 4.01380952e-05 5.08026803e-05 Both original halves agree 11300 RESOLVED 1500/4 -3.730247 0.194149 1508.445320 13.806974 -10571.674930 0.00000343 up 5.31958097e-05 P1 (1) liquid liquid liquid 5.73853943e-05 4.90062251e-05 Both original halves agree 11400 RESOLVED 500/1 -4.032922 0.065383 507.996787 12.158614 -1828.813425 -0.00000016 down 1.51231701e-08 P1 (1) solid solid solid 3.02232720e-08 2.30682673e-11 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/f1000b06-bac8-42f2-8382-886169f08301/Cu/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 42 Total wall time = 1:36:48 Total seconds = 5808 Total GPU hours = 1.61 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 1377.0529743741886 STD_LMP = 45.77245315369303 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.91629302 PBE_energy_eV_per_atom = -3.55311487 N_solid_PBE = 6 SEM_lammps_solid_PBE = 3.92990643e-03 eV/atom SEM_PBE_solid = 3.33374130e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.74283224 PBE_energy_eV_per_atom = -3.39094461 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 8.71561334e-03 eV/atom SEM_PBE_liquid = 7.71702114e-03 eV/atom DH_LMP_raw_PBE = 0.17346078 eV/atom DH_LMP_PBE = 0.17346078 eV/atom DH_PBE = 0.16217026 eV/atom STD_DH_LMP_PBE = 9.56065272e-03 eV/atom STD_DH_PBE = 8.40632181e-03 eV/atom COV_DH_PBE_LMP = 8.02845020e-05 (eV/atom)^2 Cp_solid_PBE = 1.35684444e-04 eV/atom/K Cp_liquid_PBE = 3.28757692e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.16217026 eV/atom MT_PBE = 1287.42095647 K STD_PBE = 43.11795172 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1377.0529743741886 STD_LMP = 45.77245315369303 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.91629302 R2SCAN_energy_eV_per_atom = -10.61756308 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 3.92990643e-03 eV/atom SEM_R2SCAN_solid = 4.48466321e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.74283224 R2SCAN_energy_eV_per_atom = -10.43463755 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 8.71561334e-03 eV/atom SEM_R2SCAN_liquid = 8.38960493e-03 eV/atom DH_LMP_raw_R2SCAN = 0.17346078 eV/atom DH_LMP_R2SCAN = 0.17346078 eV/atom DH_R2SCAN = 0.18292553 eV/atom STD_DH_LMP_R2SCAN = 9.56065272e-03 eV/atom STD_DH_R2SCAN = 9.51302660e-03 eV/atom COV_DH_R2SCAN_LMP = 9.06246746e-05 (eV/atom)^2 Cp_solid_R2SCAN = 1.35684444e-04 eV/atom/K Cp_liquid_R2SCAN = 3.28757692e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.18292553 eV/atom MT_R2SCAN = 1452.19082576 K STD_R2SCAN = 48.92606673 K === DFT corrections end ===