======================================================================================================= 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: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/b86489c9-d632-4103-bdfe-16a12d91ad87/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 = 21164.0472 Pressure trial 2: scale=1.01 Pressure = 14352.2407 Pressure trial 3: scale=1.02 Pressure = 7891.13318 Pressure trial 4: scale=1.03 Pressure = 2611.921211 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=1.03 Pressure = 22334.8451 Pressure trial 2: scale=1.04 Pressure = 17765.6033 Pressure trial 3: scale=1.05 Pressure = 13039.12617 Pressure trial 4: scale=1.06 Pressure = 9087.33498 Pressure trial 5: scale=1.07 Pressure = 7403.88106 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=1.07 Pressure = 19407.28991 Pressure trial 2: scale=1.08 Pressure = 14344.12673 Pressure trial 3: scale=1.09 Pressure = 13473.9552 Pressure trial 4: scale=1.1 Pressure = 9631.75926 Pressure trial 5: scale=1.11 Pressure = 8903.22127 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 5197.3994174168110 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=1.07 Pressure = 16754.855512 Pressure trial 2: scale=1.08 Pressure = 12782.21404 Pressure trial 3: scale=1.09 Pressure = 10271.12912 Pressure trial 4: scale=1.1 Pressure = 7847.65279 Pressure trial 5: scale=1.11 Pressure = 5781.91947 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 5212.7089968603887 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=1.11 Pressure = 161.213713 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5238.2626390369433 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.07 Pressure = 6954.08255 Pressure trial 2: scale=1.08 Pressure = 3921.404741 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 4201.71946 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 4822.94697 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.11 Pressure = 3069.52953 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.11 Pressure = 1523.21836 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.11 Pressure = 96.035365 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 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': 5, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1061.9154833853270 33.844554714045813 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 current fit 1 1061.9154833853270 33.844554714045813 possibilities: current fit 0 1061.9154833853270 33.844554714045813 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 -3.200376 0.129271 1007.959595 29.042446 -1193.053162 0.00000147 up 2.11953760e-07 solid solid solid 1.23704948e-07 3.00202573e-07 Both original halves agree 11100 RESOLVED 1000/2 -3.192623 0.129217 1007.533727 29.630758 -2330.492210 -0.00000022 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1000/3 -3.202559 0.128852 1004.687838 29.085160 -2916.617231 0.00000059 up 0.00000000e+00 solid solid solid 9.22557950e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 1000/4 -3.212849 0.128065 998.556199 28.480221 -1557.079560 -0.00000105 down 1.49010780e-07 solid solid solid 0.00000000e+00 5.06938826e-07 Both original halves agree 11400 RESOLVED 1125/1 -3.102902 0.145001 1130.606434 33.528392 2328.757137 0.00000180 up 1.05703677e-04 liquid liquid liquid 1.00953462e-04 9.59319361e-05 Both original halves agree 11100 RESOLVED 1125/2 -3.097169 0.145192 1132.096235 33.677744 3060.200216 0.00000269 up 5.65892371e-05 liquid liquid liquid 6.59511548e-05 4.72273194e-05 Both original halves agree 11200 RESOLVED 1125/3 -3.079632 0.145967 1138.140145 37.612456 -641.570105 0.00000169 up 9.74003117e-05 liquid liquid liquid 7.89018164e-05 1.15898807e-04 Both original halves agree 31300 RESOLVED 1125/4 -3.084746 0.146507 1142.351120 36.528043 -531.886839 0.00000201 up 9.06877978e-05 liquid liquid liquid 1.13929350e-04 6.74462459e-05 Both original halves agree 21400 RESOLVED 1250/1 -3.084391 0.159705 1245.258630 34.130974 2688.798444 0.00000244 up 1.38617687e-04 liquid liquid liquid 1.35510109e-04 1.25832834e-04 Both original halves agree 11100 RESOLVED 1500/1 -3.049252 0.193622 1509.719640 34.872736 3958.622860 0.00000273 up 1.48186341e-04 liquid liquid liquid 1.10403868e-04 1.85968814e-04 Both original halves agree 11100 RESOLVED 500/1 -3.316586 0.063844 497.809032 24.970298 -342.426664 -0.00000010 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/b86489c9-d632-4103-bdfe-16a12d91ad87/NaCl/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 11 Total log files (incl. subruns) = 38 Total wall time = 3:09:55 Total seconds = 11395 Total GPU hours = 3.17 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1061.915483385327 STD_LMP = 33.84455471404581 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.20467152 PBE_energy_eV_per_atom = -3.20566564 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.78703291e-03 eV/atom SEM_PBE_solid = 4.95906387e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.08559977 PBE_energy_eV_per_atom = -3.09050569 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 3.71446632e-03 eV/atom SEM_PBE_liquid = 3.39446391e-03 eV/atom DH_LMP_raw_PBE = 0.11907176 eV/atom DH_LMP_PBE = 0.11907176 eV/atom DH_PBE = 0.11515994 eV/atom STD_DH_LMP_PBE = 6.05912074e-03 eV/atom STD_DH_PBE = 6.00955071e-03 eV/atom COV_DH_PBE_LMP = 3.63083393e-05 (eV/atom)^2 DH_raw_PBE = 0.11515994 eV/atom MT_PBE = 1027.02881824 K STD_PBE = 33.00370135 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1061.915483385327 STD_LMP = 33.84455471404581 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.20467152 R2SCAN_energy_eV_per_atom = -6.66176890 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.78703291e-03 eV/atom SEM_R2SCAN_solid = 5.80395118e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.08559977 R2SCAN_energy_eV_per_atom = -6.52699731 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 3.71446632e-03 eV/atom SEM_R2SCAN_liquid = 5.68478955e-03 eV/atom DH_LMP_raw_R2SCAN = 0.11907176 eV/atom DH_LMP_R2SCAN = 0.11907176 eV/atom DH_R2SCAN = 0.13477159 eV/atom STD_DH_LMP_R2SCAN = 6.05912074e-03 eV/atom STD_DH_R2SCAN = 8.12420344e-03 eV/atom COV_DH_R2SCAN_LMP = 4.86965841e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.13477159 eV/atom MT_R2SCAN = 1201.93102908 K STD_R2SCAN = 41.11172669 K === DFT corrections end ===