======================================================================================================= 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 -13.956711100000000 -7.5378873500000001 7.8336020400000006 0.0000000000000000 7.5378873500000001 7.8336020400000006 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.957 10.871 10.871 87.796 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 -6.6331582946778850E-002 6.6331582946778850E-002 0.0000000000000000 6.3827597757314711E-002 6.3827597757314711E-002 -7.1650118200125248E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 120 60 total: 180 POSCAR_STRCT atoms = 180 Accepted radius = 11 with 180 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/df8a79cc-ef8e-4909-b544-593e290dd88e/B8W4/Dir_lammps ['B', 'W'] elements: ['B', 'W'] counts: [120, 60] solid atom IDs: 1:180 liquid atom IDs: 181:360 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 = -6019.64656 Pressure trial 2: scale=0.995 Pressure = 33492.8163 Pressure trial 3: scale=0.9974999999999999 Pressure = 13386.13577 Pressure trial 4: scale=0.9999999999999999 Pressure = -6019.86793 Pressure trial 5: scale=0.9987499999999999 Pressure = 3609.656203 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 = 53207.4106 Pressure trial 2: scale=1.0087499999999998 Pressure = -25285.2443 Pressure trial 3: scale=1.00375 Pressure = 8071.69132 Pressure trial 4: scale=1.0062499999999999 Pressure = -17277.41358 Pressure trial 5: scale=1.005 Pressure = 3279.873571 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=1.005 Pressure = 100582.5072 Pressure trial 2: scale=1.015 Pressure = 35723.89458 Pressure trial 3: scale=1.025 Pressure = -31275.37421 Pressure trial 4: scale=1.02 Pressure = -11745.61257 Pressure trial 5: scale=1.0150000000000001 Pressure = 22719.64817 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=1.0150000000000001 Pressure = 63985.4866 Pressure trial 2: scale=1.0250000000000001 Pressure = 5722.29049 Pressure trial 3: scale=1.0350000000000001 Pressure = -55066.2876 Pressure trial 4: scale=1.0300000000000002 Pressure = -19824.31634 Pressure trial 5: scale=1.0250000000000004 Pressure = 3781.31318 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 6624.8567505153242 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=1.0250000000000004 Pressure = 58265.75666 Pressure trial 2: scale=1.0350000000000004 Pressure = 6056.84473 Pressure trial 3: scale=1.0450000000000004 Pressure = -48562.2486 Pressure trial 4: scale=1.0400000000000005 Pressure = -23478.87548 Pressure trial 5: scale=1.0350000000000006 Pressure = -955.52427 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10794.911648761519 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0250000000000004 Pressure = 33181.4597 Pressure trial 2: scale=1.0350000000000004 Pressure = -13034.040509 Pressure trial 3: scale=1.0300000000000005 Pressure = 636.18842 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2400/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2397.7349813999999 10558.727512724890 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0.5 0.5 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0250000000000004 Pressure = 12157.92306 Pressure trial 2: scale=1.0350000000000004 Pressure = -43208.6694 Pressure trial 3: scale=1.0300000000000005 Pressure = -22718.310485 Pressure trial 4: scale=1.0250000000000006 Pressure = 4953.81521 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0250000000000006 Pressure = 9231.52787 Pressure trial 2: scale=1.0350000000000006 Pressure = -48801.3697 Pressure trial 3: scale=1.0300000000000007 Pressure = -21814.78054 Pressure trial 4: scale=1.0250000000000008 Pressure = 6820.500588 Pressure trial 5: scale=1.0275000000000007 Pressure = -4780.1418 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0275000000000007 Pressure = -5813.32936 Pressure trial 2: scale=1.0225000000000009 Pressure = 21243.209 Pressure trial 3: scale=1.0250000000000008 Pressure = 5303.21396 Pressure trial 4: scale=1.0275000000000007 Pressure = -8493.91547 Pressure trial 5: scale=1.0262500000000008 Pressure = -5065.704523 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0300000000000005 Pressure = 6130.15533 Pressure trial 2: scale=1.0400000000000005 Pressure = -46193.5067 Pressure trial 3: scale=1.0350000000000006 Pressure = -19561.369623 Pressure trial 4: scale=1.0300000000000007 Pressure = 4530.747448 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2400/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'solid': 7, 'unresolved': 2, 'liquid': 1} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2390.7505294784000 9764.5337903240452 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 1 2 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0300000000000007 Pressure = 4468.086925 Production: at most 8 blocks of 10000 steps, including the first