======================================================================================================= 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: 8.8904413880720004 8.8904413880720004 0.0000000000000000 8.8904413880730004 -8.8904413880730004 0.0000000000000000 2.2226103470180001 -2.2226103470180001 -8.8904413880730004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.573 12.573 9.430 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 5.6240177306700743E-002 5.6240177306694415E-002 0.0000000000000000 5.6240177306700743E-002 -5.6240177306694415E-002 0.0000000000000000 0.0000000000000000 2.8120088653344043E-002 -0.11248035461338883 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/d85bfc58-b0c3-4828-9b54-066fd89b06c2/Ta16C8N8/Dir_lammps ['Ta', 'C', 'N'] elements: ['Ta', '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 = -10812.4558 Pressure trial 2: scale=0.995 Pressure = 26731.9423 Pressure trial 3: scale=0.9974999999999999 Pressure = 7616.828576 Pressure trial 4: scale=0.9999999999999999 Pressure = -10812.54268 Pressure trial 5: scale=0.9987499999999999 Pressure = -1748.160468 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 = 31847.794 Pressure trial 2: scale=1.0087499999999998 Pressure = -41951.5313 Pressure trial 3: scale=1.00375 Pressure = -7232.079619 Pressure trial 4: scale=0.9987499999999999 Pressure = 31849.8614 Pressure trial 5: scale=1.00125 Pressure = 12513.905865 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 = 54378.4769 Pressure trial 2: scale=1.01125 Pressure = -23163.6477 Pressure trial 3: scale=1.00625 Pressure = 21330.2663 Pressure trial 4: scale=1.00875 Pressure = 2582.2654 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=1.00875 Pressure = 73548.7842 Pressure trial 2: scale=1.01875 Pressure = 28457.5151 Pressure trial 3: scale=1.02875 Pressure = -36263.98329 Pressure trial 4: scale=1.0237500000000002 Pressure = 2292.312898 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 6620.1687544129454 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=1.0237500000000002 Pressure = 106749.0362 Pressure trial 2: scale=1.0337500000000002 Pressure = 59278.3754 Pressure trial 3: scale=1.0437500000000002 Pressure = 11433.98597 Pressure trial 4: scale=1.0537500000000002 Pressure = -24078.35291 Pressure trial 5: scale=1.0487500000000003 Pressure = -10421.506996 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 9749.7306726641582 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=1.0487500000000003 Pressure = 32188.800623 Pressure trial 2: scale=1.0587500000000003 Pressure = -4561.93512 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 14268.347663186842 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=1.0487500000000003 Pressure = 31540.4182 Pressure trial 2: scale=1.0587500000000003 Pressure = -17130.25035 Pressure trial 3: scale=1.0537500000000004 Pressure = -4333.44366 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 13747.830592670285 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 = -1079.1874 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 = -5245.573199 Pressure trial 2: scale=1.0487500000000005 Pressure = 3260.85289 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=1.0487500000000005 Pressure = 20631.2003 Pressure trial 2: scale=1.0587500000000005 Pressure = -11351.39518 Pressure trial 3: scale=1.0537500000000006 Pressure = -1468.39813 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=1.0587500000000003 Pressure = 11233.5731 Pressure trial 2: scale=1.0687500000000003 Pressure = -31135.822662 Pressure trial 3: scale=1.0637500000000004 Pressure = -13345.04994 Pressure trial 4: scale=1.0587500000000005 Pressure = -2242.634764 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=1.0587500000000005