======================================================================================================= 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 10.168489360000001 5.0842446800000003 10.168489360000001 0.0000000000000000 -10.168489360000001 5.0842446800000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.168 11.369 11.369 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 0.0000000000000000 3.9337209868506959E-002 -7.8674419737013918E-002 -0.0000000000000000 7.8674419737013918E-002 3.9337209868506959E-002 9.8343024671267390E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 40 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/63ae8d8c-3efe-4d50-accf-ba240eb41696/Li4Cl4/Dir_lammps ['Li', 'Cl'] elements: ['Li', 'Cl'] counts: [40, 40] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 25706.9906 Pressure trial 2: scale=1.01 Pressure = 17827.8936 Pressure trial 3: scale=1.02 Pressure = 9901.92396 Pressure trial 4: scale=1.03 Pressure = 3754.820214 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 = 31240.7438 Pressure trial 2: scale=1.04 Pressure = 25502.8233 Pressure trial 3: scale=1.05 Pressure = 19689.43542 Pressure trial 4: scale=1.06 Pressure = 17148.498164 Pressure trial 5: scale=1.07 Pressure = 10681.10008 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3503.9048939900490 500 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.03 Pressure = 13086.8706 Pressure trial 2: scale=1.04 Pressure = 6573.077767 Pressure trial 3: scale=1.05 Pressure = 8271.9591 Pressure trial 4: scale=1.06 Pressure = 4318.034142 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3498.2614893341370 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.06 Pressure = 13036.27876 Pressure trial 2: scale=1.07 Pressure = 8945.90319 Pressure trial 3: scale=1.08 Pressure = 9085.96093 Pressure trial 4: scale=1.09 Pressure = 6716.00519 Pressure trial 5: scale=1.1 Pressure = 3114.19292 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3487.9165063220516 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.06 Pressure = 2291.00514 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.06 Pressure = 7241.96901 Pressure trial 2: scale=1.07 Pressure = 1960.970026 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.07 Pressure = -2966.530235 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.1 Pressure = 3049.34646 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.1 Pressure = 2913.40823 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.1 Pressure = 2795.39557 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 811.98093033771192 34.222691198453980 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.98093033771192 34.222691198453980 possibilities: current fit 0 811.98093033771192 34.222691198453980 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 -3.484645 0.130401 1015.170377 23.786663 6574.362683 0.00000452 up 6.37141466e-05 P1 (1) liquid liquid liquid 5.07174230e-05 7.67108701e-05 Both original halves agree 11100 RESOLVED 500/1 -3.616552 0.064380 501.199152 18.797735 -1037.804478 0.00000015 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/1 -3.563461 0.096304 749.725058 20.483756 -2535.545915 -0.00000048 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/2 -3.561812 0.097048 755.514236 20.510446 -1171.063339 -0.00000004 down 1.12587078e-07 P1 (1) solid solid solid 0.00000000e+00 3.71879368e-07 Both original halves agree 11200 RESOLVED 750/3 -3.569398 0.096452 750.874940 20.093033 -25.526546 -0.00000176 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 750/4 -3.562042 0.095636 744.522895 20.433262 -705.365452 -0.00000169 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 875/1 -3.492490 0.111614 868.914434 25.497595 2336.109891 0.00000221 up 4.72827651e-05 P1 (1) liquid liquid liquid 3.80527391e-05 5.65127911e-05 Both original halves agree 11100 RESOLVED 875/2 -3.493753 0.110723 861.978100 25.250978 2376.589119 0.00000136 up 6.22231711e-05 P1 (1) liquid liquid liquid 7.28090629e-05 5.16372792e-05 Both original halves agree 11200 RESOLVED 875/3 -3.485733 0.114066 887.999455 27.613692 920.011464 0.00000097 up 5.35009752e-05 P1 (1) liquid liquid liquid 5.49212294e-05 4.86701516e-05 Both original halves agree 21300 RESOLVED 875/4 -3.489810 0.111745 869.934096 25.310575 1601.300188 0.00000356 up 6.01531494e-05 P1 (1) liquid liquid liquid 7.38297330e-05 4.64765657e-05 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/63ae8d8c-3efe-4d50-accf-ba240eb41696/Li4Cl4/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 35 Total wall time = 1:11:08 Total seconds = 4268 Total GPU hours = 1.19 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 811.9809303377119 STD_LMP = 34.22269119845398 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.56442106 PBE_energy_eV_per_atom = -3.56972482 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.69439506e-03 eV/atom SEM_PBE_solid = 2.40755883e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.48768597 PBE_energy_eV_per_atom = -3.49447229 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 3.70553319e-03 eV/atom SEM_PBE_liquid = 4.23714722e-03 eV/atom DH_LMP_raw_PBE = 0.07673509 eV/atom DH_LMP_PBE = 0.07673509 eV/atom DH_PBE = 0.07525253 eV/atom STD_DH_LMP_PBE = 4.58156534e-03 eV/atom STD_DH_PBE = 4.87337215e-03 eV/atom COV_DH_PBE_LMP = 2.16866417e-05 (eV/atom)^2 DH_raw_PBE = 0.07525253 eV/atom MT_PBE = 796.29301743 K STD_PBE = 35.82386745 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 811.9809303377119 STD_LMP = 34.22269119845398 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.56442106 R2SCAN_energy_eV_per_atom = -6.14194936 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.69439506e-03 eV/atom SEM_R2SCAN_solid = 2.90883126e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.48768597 R2SCAN_energy_eV_per_atom = -6.03949521 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 3.70553319e-03 eV/atom SEM_R2SCAN_liquid = 4.78159464e-03 eV/atom DH_LMP_raw_R2SCAN = 0.07673509 eV/atom DH_LMP_R2SCAN = 0.07673509 eV/atom DH_R2SCAN = 0.10245415 eV/atom STD_DH_LMP_R2SCAN = 4.58156534e-03 eV/atom STD_DH_R2SCAN = 5.59686936e-03 eV/atom COV_DH_R2SCAN_LMP = 2.53155460e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.10245415 eV/atom MT_R2SCAN = 1084.13001605 K STD_R2SCAN = 47.07330593 K === DFT corrections end ===