======================================================================================================= 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 -10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.807 10.807 10.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002 0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000 -9.2532454037149894E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 56 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/2d583e52-1c18-495c-90f2-d871a314680a/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 8866.515789 Pressure trial 2: scale=1.01 Pressure = -24154.0563 Pressure trial 3: scale=1.0050000000000001 Pressure = -8493.80117 Pressure trial 4: scale=1.0000000000000002 Pressure = 8857.68951 Pressure trial 5: scale=1.0025000000000002 Pressure = -305.188804 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=1.0025000000000002 Pressure = 26445.2919 Pressure trial 2: scale=1.0125000000000002 Pressure = -10940.98805 Pressure trial 3: scale=1.0075000000000003 Pressure = 4089.638321 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=1.0075000000000003 Pressure = 28608.5399 Pressure trial 2: scale=1.0175000000000003 Pressure = -3275.750032 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=1.0175000000000003 Pressure = 40381.60201 Pressure trial 2: scale=1.0275000000000003 Pressure = 20296.0941 Pressure trial 3: scale=1.0375000000000003 Pressure = -2317.02518 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 6621.9958467611250 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=1.0375000000000003 Pressure = 27569.1313 Pressure trial 2: scale=1.0475000000000003 Pressure = 19415.5735 Pressure trial 3: scale=1.0575000000000003 Pressure = 5121.51489 Pressure trial 4: scale=1.0675000000000003 Pressure = -12707.171959 Pressure trial 5: scale=1.0625000000000004 Pressure = 2650.07945 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 10814.848993446712 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=1.0375000000000003 Pressure = 12685.473517 Pressure trial 2: scale=1.0475000000000003 Pressure = 2063.79317 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10425.143731625121 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0475000000000003 Pressure = -3209.136945 Production: at most 8 blocks of 10000 steps, in00 steps, includinCompleted! 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=1.0475000000000003 Pressure = -6977.32561 Pressure trial 2: scale=1.0425000000000004 Pressure = 6799.237234 Pressure trial 3: scale=1.0450000000000004 Pressure = -6491.08204 Pressure trial 4: scale=1.0437500000000004 Pressure = 1115.296321 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=1.0437500000000004 Pressure = 1940.11645 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.0625000000000004 Pressure = -4825.72512 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=1.0625000000000004 Pressure = -5460.372233 Pressure trial 2: scale=1.0575000000000006 Pressure = 2043.039515 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0575000000000006 Pressure = -1140.885317 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 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': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2598.9200083441624 108.57123094292426 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.9200083441624 108.57123094292426 possibilities: current fit 0 2598.9200083441624 108.57123094292426 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 -8.941398 0.129901 1010.699043 15.226889 2287.280655 -0.00000102 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.866732 0.189558 1474.866025 15.479467 4328.870603 0.00000109 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -8.749392 0.259245 2017.068785 15.875331 2505.061899 -0.00001364 down 0.00000000e+00 P1 (1) solid solid solid 2.64850924e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/1 -8.580761 0.309541 2408.401320 17.243635 -7581.777655 -0.00000326 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/2 -8.633984 0.306989 2388.541130 16.725152 -18535.923690 -0.00001292 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2400/3 -8.740269 0.314356 2445.857615 15.786338 13828.348980 -0.00001132 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2400/4 -8.576456 0.306053 2381.260150 17.156492 -890.054104 0.00000198 up 2.79766665e-07 P1 (1) solid solid solid 4.36652348e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/1 -8.408557 0.358275 2787.570775 18.675121 2362.901629 0.00000239 up 4.54091602e-05 P1 (1) liquid liquid liquid 5.17403829e-05 3.90779375e-05 Both original halves agree 11100 RESOLVED 2800/2 -8.403932 0.366465 2851.295730 18.797004 6906.850360 0.00000215 up 1.92245570e-05 P1 (1) liquid liquid liquid 1.99536610e-05 1.84954531e-05 Both original halves agree 11200 RESOLVED 2800/3 -8.401375 0.358072 2785.998000 18.545284 3323.134178 0.00000546 up 3.18084178e-05 P1 (1) liquid liquid liquid 2.46081585e-05 3.90086770e-05 Both original halves agree 11300 RESOLVED 2800/4 -8.415731 0.361546 2813.026280 18.359055 6348.735210 0.00000668 up 4.19411488e-05 P1 (1) liquid liquid liquid 3.81655083e-05 4.57167892e-05 Both original halves agree 11400 RESOLVED 500/1 -9.006517 0.063522 494.235872 14.980968 938.857189 0.00000015 up 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/2d583e52-1c18-495c-90f2-d871a314680a/La4Zr4O14/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 42 Total wall time = 1:24:23 Total seconds = 5063 Total GPU hours = 1.41 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.9200083441624 STD_LMP = 108.57123094292426 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.62897983 PBE_energy_eV_per_atom = -8.67843700 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.36285261e-02 eV/atom SEM_PBE_solid = 4.47856800e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.40254972 PBE_energy_eV_per_atom = -8.44918167 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.17717062e-02 eV/atom SEM_PBE_liquid = 1.11552914e-02 eV/atom DH_LMP_raw_PBE = 0.22643011 eV/atom DH_LMP_PBE = 0.22643011 eV/atom DH_PBE = 0.22925534 eV/atom STD_DH_LMP_PBE = 4.51887304e-02 eV/atom STD_DH_PBE = 4.61540644e-02 eV/atom COV_DH_PBE_LMP = 2.08440929e-03 (eV/atom)^2 DH_raw_PBE = 0.22925534 eV/atom MT_PBE = 2631.34734136 K STD_PBE = 111.50877723 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.9200083441624 STD_LMP = 108.57123094292426 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.62897983 R2SCAN_energy_eV_per_atom = -16.69136354 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.36285261e-02 eV/atom SEM_R2SCAN_solid = 5.16612059e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.40254972 R2SCAN_energy_eV_per_atom = -16.42640582 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.17717062e-02 eV/atom SEM_R2SCAN_liquid = 1.06918252e-02 eV/atom DH_LMP_raw_R2SCAN = 0.22643011 eV/atom DH_LMP_R2SCAN = 0.22643011 eV/atom DH_R2SCAN = 0.26495772 eV/atom STD_DH_LMP_R2SCAN = 4.51887304e-02 eV/atom STD_DH_R2SCAN = 5.27559980e-02 eV/atom COV_DH_R2SCAN_LMP = 2.37792932e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.26495772 eV/atom MT_R2SCAN = 3041.13222926 K STD_R2SCAN = 134.18937235 K === DFT corrections end ===