======================================================================================================= 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 = 20 *** Generate a supercell from the current unitcell *** The supercell is: -6.2172489379008766E-015 13.991261999999999 -14.279776999999997 -6.2172489379008766E-015 13.991261999999999 14.279772999999999 19.786632000000001 0.0000000000000000 -3.9999999987827550E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 19.992 19.992 19.787 90.000 90.000 91.169 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -7.0784269483645467E-009 7.0784269483645467E-009 5.0539172103670794E-002 3.5736585446751373E-002 3.5736595457158522E-002 2.2457917955073452E-017 -3.5014557302198393E-002 3.5014557302198393E-002 0.0000000000000000 In SUPER-cell, number of atoms: 468 total: 468 POSCAR_STRCT atoms = 468 Accepted radius = 20 with 468 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/c8debff6-5395-44a8-9436-12708f460bef/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [468] solid atom IDs: 1:468 liquid atom IDs: 469:936 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=3000 Pressure trial 1: scale=1.0 Pressure = 25601.5476 Pressure trial 2: scale=1.01 Pressure = 7256.051904 Pressure trial 3: scale=1.02 Pressure = -6780.98173 Pressure trial 4: scale=1.0150000000000001 Pressure = -815.6709 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=3000 Pressure trial 1: scale=1.0150000000000001 Pressure = 26841.1412 Pressure trial 2: scale=1.0250000000000001 Pressure = 9972.79264 Pressure trial 3: scale=1.0350000000000001 Pressure = -1204.439309 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 3488.0275012558609 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=3000 Pressure trial 1: scale=1.0150000000000001 Pressure = 14275.48869 Pressure trial 2: scale=1.0250000000000001 Pressure = -1417.305554 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 3479.7910434557898 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=1.0250000000000001 Pressure = -2143.884246 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 3481.7346701693868 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=1.0250000000000001 Pressure = -8197.18974 Pressure trial 2: scale=1.0200000000000002 Pressure = -2018.941719 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=1.0200000000000002 Pressure = -1519.854928 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=1.0200000000000002 Pressure = -2069.87762 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=1.0250000000000001 Pressure = -2684.601636 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=1.0250000000000001 Pressure = -2869.564687 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=1.0250000000000001 Pressure = -1918.416979 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: 811.76387369998758 34.109167440517425 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.76387369998758 34.109167440517425 possibilities: current fit 0 811.76387369998758 34.109167440517425 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 -3.478674 0.128184 992.737256 19.287519 -235.661667 0.00000262 up 5.82733451e-05 P1 (1) liquid liquid liquid 5.00050467e-05 6.65416434e-05 Both original halves agree 13100 RESOLVED 500/1 -3.651857 0.064305 498.017525 17.281574 -625.649418 -0.00000485 down 1.06844674e-07 solid solid solid 0.00000000e+00 2.74787886e-07 Both original halves agree 13100 RESOLVED 750/1 -3.610576 0.097046 751.587122 17.629794 704.457309 -0.00000240 down 1.20883653e-06 P1 (1) solid solid solid 0.00000000e+00 2.46222332e-06 Both original halves agree 23100 RESOLVED 750/2 -3.609679 0.097211 752.864955 17.647942 607.112421 -0.00000065 down 1.22337177e-06 P1 (1) solid solid solid 0.00000000e+00 2.45552262e-06 Both original halves agree 31200 RESOLVED 750/3 -3.610731 0.097214 752.887281 17.646227 189.689216 -0.00000145 down 3.11445911e-07 P1 (1) solid solid solid 0.00000000e+00 6.77479135e-07 Both original halves agree 21300 RESOLVED 750/4 -3.610158 0.096956 750.884008 17.677257 -772.169139 -0.00000171 down 1.44932481e-06 P1 (1) solid solid solid 0.00000000e+00 2.92487199e-06 Both original halves agree 21400 RESOLVED 875/1 -3.505698 0.112186 868.835802 18.880205 1263.902692 0.00000077 up 3.11673535e-05 P1 (1) liquid liquid liquid 1.85987370e-05 4.37359701e-05 Both original halves agree 41100 RESOLVED 875/2 -3.498221 0.113380 878.087605 19.095474 -1920.875172 0.00000213 up 5.09244357e-05 P1 (1) liquid liquid liquid 5.36225704e-05 4.82263010e-05 Both original halves agree 31200 RESOLVED 875/3 -3.499826 0.112873 874.154398 19.043469 -1624.240978 0.00000084 up 4.74042820e-05 P1 (1) liquid liquid liquid 4.12434554e-05 5.35651085e-05 Both original halves agree 61300 RESOLVED 875/4 -3.498669 0.112386 870.383820 19.095395 -2496.302865 0.00000122 up 3.99862718e-05 P1 (1) liquid liquid liquid 3.22030213e-05 4.77695223e-05 Both original halves agree 41400 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 /projects/bhin/hqj/sluschi_auto/c8debff6-5395-44a8-9436-12708f460bef/Al/Dir_lammps/cost_table.out Collected 27 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 27 Total wall time = 7:19:11 Total seconds = 26351 Total GPU hours = 7.32 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 811.7638736999876 STD_LMP = 34.109167440517425 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 811.7638736999876 STD_LMP = 34.109167440517425 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===