======================================================================================================= 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: 8.9605589223439992 8.9605589223439992 0.0000000000000000 8.9605589223459994 -8.9605589223459994 0.0000000000000000 2.2401397305859998 -2.2401397305859998 -8.9605589223459994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.672 12.672 9.504 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 5.5800090634212866E-002 5.5800090634200418E-002 0.0000000000000000 5.5800090634212866E-002 -5.5800090634200418E-002 0.0000000000000000 0.0000000000000000 2.7900045317093981E-002 -0.11160018126840084 In SUPER-cell, number of atoms: 64 32 32 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/43860d73-c237-4e4e-ac0f-5436584b7793/Nb16C8N8/Dir_lammps ['Nb', 'C', 'N'] elements: ['Nb', 'C', 'N'] counts: [64, 32, 32] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -11509.62863 Pressure trial 2: scale=0.995 Pressure = 22699.2627 Pressure trial 3: scale=0.9974999999999999 Pressure = 5414.25779 Pressure trial 4: scale=0.9999999999999999 Pressure = -11509.67855 Pressure trial 5: scale=0.9987499999999999 Pressure = -3175.445557 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=0.9987499999999999 Pressure = 26234.4731 Pressure trial 2: scale=1.0087499999999998 Pressure = -42032.2111 Pressure trial 3: scale=1.00375 Pressure = -8840.885419 Pressure trial 4: scale=0.9987499999999999 Pressure = 26235.9082 Pressure trial 5: scale=1.00125 Pressure = 8001.38786 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=1.00125 Pressure = 41524.6613 Pressure trial 2: scale=1.01125 Pressure = -23857.1423 Pressure trial 3: scale=1.00625 Pressure = 7398.25073 Pressure trial 4: scale=1.00875 Pressure = -8205.966477 Pressure trial 5: scale=1.0075 Pressure = 1188.325503 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=1.0075 Pressure = 130940.424 Pressure trial 2: scale=1.0175 Pressure = 70136.4818 Pressure trial 3: scale=1.0275 Pressure = 6762.0491 Pressure trial 4: scale=1.0375 Pressure = -41459.75642 Pressure trial 5: scale=1.0325000000000002 Pressure = -18301.12226 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 6609.6388054710669 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=1.0325000000000002 Pressure = 49595.2749 Pressure trial 2: scale=1.0425000000000002 Pressure = 12455.59965 Pressure trial 3: scale=1.0525000000000002 Pressure = -16170.474825 Pressure trial 4: scale=1.0475000000000003 Pressure = 751.330961 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 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': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9712.8044208414376 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0475000000000003 Pressure = 36101.5097 Pressure trial 2: scale=1.0575000000000003 Pressure = -3466.64938 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2891.4451080000003 14242.807706846983 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0475000000000003 Pressure = 23068.2431 Pressure trial 2: scale=1.0575000000000003 Pressure = -10515.8965 Pressure trial 3: scale=1.0525000000000004 Pressure = 9867.08803 Pressure trial 4: scale=1.0550000000000004 Pressure = -10338.122224 Pressure trial 5: scale=1.0537500000000004 Pressure = 6.43797 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3278.7642790000000 13784.395808955320 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0537500000000004 Pressure = -3895.4205 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0537500000000004 Pressure = 3991.43838 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0537500000000004 Pressure = -3150.16817 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0575000000000003 Pressure = -1426.221111 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = 8508.15588 Pressure trial 2: scale=1.0675000000000003 Pressure = -14368.189845 Pressure trial 3: scale=1.0625000000000004 Pressure = -6772.80538 Pressure trial 4: scale=1.0575000000000006 Pressure = 16675.0074 Pressure trial 5: scale=1.0600000000000005