======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/2ec570f2-84e0-4437-bf02-66fc870a51a3/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 12010.12269 Pressure trial 2: scale=1.01 Pressure = 5206.02567 Pressure trial 3: scale=1.02 Pressure = -834.436013 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=1.02 Pressure = 24773.0815 Pressure trial 2: scale=1.03 Pressure = 18665.2672 Pressure trial 3: scale=1.04 Pressure = 12990.8497 Pressure trial 4: scale=1.05 Pressure = 9067.92295 Pressure trial 5: scale=1.06 Pressure = 5380.86398 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=1.06 Pressure = 17483.39251 Pressure trial 2: scale=1.07 Pressure = 14522.20141 Pressure trial 3: scale=1.08 Pressure = 11552.59303 Pressure trial 4: scale=1.09 Pressure = 8205.08391 Pressure trial 5: scale=1.1 Pressure = 5954.92519 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 5208.9094707908289 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=1.06 Pressure = 11109.4802 Pressure trial 2: scale=1.07 Pressure = 7029.30989 Pressure trial 3: scale=1.08 Pressure = 5138.04307 Pressure trial 4: scale=1.09 Pressure = 3692.08648 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5218.7407440494417 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 === Find next job to run === 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=1.06 Pressure = 7061.5455 Pressure trial 2: scale=1.07 Pressure = 4278.33196 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 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: 1145.8156420000000 4978.7070292878288 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 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 1250.0000000000000 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=1.07 Pressure = 3394.20078 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=1.07 Pressure = 4617.3062 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=1.07 Pressure = 2763.51214 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 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=1.09 Pressure = -242.788995 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/3, step_param=1200 Pressure trial 1: scale=1.09 Pressure = 3174.49736 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/4, step_param=1300 Pressure trial 1: scale=1.09 Pressure = 1662.32389 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 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': 6, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1187.0074698926642 33.898327441476020 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 current fit 1 1187.0074698926642 33.898327441476020 possibilities: current fit 0 1187.0074698926642 33.898327441476020 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 maise_half maise_quarter maise_eighth 1000/1 -3.608454 0.129238 1007.702541 25.733735 -1397.170156 -0.00000397 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.997524 0.993020 0.983841 1125/1 -3.574375 0.144001 1122.813715 26.756073 -1625.727198 -0.00000240 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.993266 0.986282 0.964207 1125/2 -3.571866 0.144095 1123.547995 26.947321 -2073.100076 -0.00000222 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.991562 0.976669 0.952668 1125/3 -3.554018 0.145067 1131.126650 27.812748 -4782.450299 -0.00000407 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 0.981032 0.967741 0.926083 1125/4 -3.535210 0.145182 1132.023800 28.370592 -5056.072361 -0.00000153 down 0.00000000e+00 Cm (8) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.920703 0.928801 0.896562 1250/1 -3.437788 0.161801 1261.603255 31.106447 1919.376319 0.00000313 up 1.01758057e-04 P1 (1) liquid liquid liquid 9.64494868e-05 1.07066626e-04 Both original halves agree 11100 RESOLVED 0.450820 0.473530 0.518797 1250/2 -3.455116 0.158086 1232.638660 29.956867 3515.268495 0.00000625 up 4.79154492e-05 P1 (1) liquid liquid liquid 3.77310642e-05 3.06587590e-05 Both original halves agree 11200 RESOLVED 0.616547 0.582873 0.521004 1250/3 -3.438142 0.160537 1251.743885 30.476250 2762.651969 0.00000575 up 8.94553701e-05 P1 (1) liquid liquid liquid 9.86618768e-05 8.02488634e-05 Both original halves agree 11300 RESOLVED 0.404836 0.480454 0.476709 1250/4 -3.433292 0.156176 1217.741415 31.091604 1729.398976 0.00000233 up 6.91347470e-05 P1 (1) liquid liquid liquid 5.10052496e-05 7.28735294e-05 Both original halves agree 11400 RESOLVED 0.428301 0.516128 0.497204 1500/1 -3.394734 0.193209 1506.501020 32.435332 2436.727342 0.00000361 up 1.28176460e-04 P1 (1) liquid liquid liquid 8.83985030e-05 1.67954417e-04 Both original halves agree 11100 RESOLVED 0.443170 0.470257 0.497234 500/1 -3.702980 0.063246 493.143387 23.117654 1423.461880 -0.00000009 down 8.57118330e-08 Fm-3m (225) solid solid solid 1.25059063e-07 4.63646033e-08 Both original halves agree 11100 RESOLVED 0.999984 0.999953 0.999517 ====================================================================================================================================================== Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/2ec570f2-84e0-4437-bf02-66fc870a51a3/NaCl/Dir_lammps/cost_table.out Collected 36 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 11 Total log files (incl. subruns) = 36 Total wall time = 2:19:09 Total seconds = 8349 Total GPU hours = 2.32 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1187.0074698926642 STD_LMP = 33.89832744147602 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.56319594 PBE_energy_eV_per_atom = -3.21202287 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.07057951e-02 eV/atom SEM_PBE_solid = 8.44363599e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.43373900 PBE_energy_eV_per_atom = -3.09769906 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 7.27818247e-03 eV/atom SEM_PBE_liquid = 6.47149699e-03 eV/atom DH_LMP_raw_PBE = 0.12945693 eV/atom DH_LMP_PBE = 0.12945693 eV/atom DH_PBE = 0.11432381 eV/atom STD_DH_LMP_PBE = 1.29455007e-02 eV/atom STD_DH_PBE = 1.06383863e-02 eV/atom COV_DH_PBE_LMP = 1.37054247e-04 (eV/atom)^2 DH_raw_PBE = 0.11432381 eV/atom MT_PBE = 1048.24989187 K STD_PBE = 32.37083065 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1187.0074698926642 STD_LMP = 33.89832744147602 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.56319594 R2SCAN_energy_eV_per_atom = -6.67580060 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.07057951e-02 eV/atom SEM_R2SCAN_solid = 1.04916957e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.43373900 R2SCAN_energy_eV_per_atom = -6.54575113 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 7.27818247e-03 eV/atom SEM_R2SCAN_liquid = 7.21546404e-03 eV/atom DH_LMP_raw_R2SCAN = 0.12945693 eV/atom DH_LMP_R2SCAN = 0.12945693 eV/atom DH_R2SCAN = 0.13004948 eV/atom STD_DH_LMP_R2SCAN = 1.29455007e-02 eV/atom STD_DH_R2SCAN = 1.27333657e-02 eV/atom COV_DH_R2SCAN_LMP = 1.64820636e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.13004948 eV/atom MT_R2SCAN = 1192.44056381 K STD_R2SCAN = 34.19163534 K === DFT corrections end ===