======================================================================================================= 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: 8.5726845892559993 -8.5726845892559993 0.0000000000000000 -4.2863422946279996 -8.5726845892559993 -8.5726845892559993 8.5726845892559993 4.2863422946279996 -8.5726845892559993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.124 12.859 12.859 90.000 76.367 76.367 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 5.8324786686616406E-002 -3.8883191124410944E-002 3.8883191124410944E-002 -5.8324786686616406E-002 -3.8883191124410944E-002 3.8883191124410944E-002 2.9162393343308203E-002 -5.8324786686616406E-002 -5.8324786686616406E-002 In SUPER-cell, number of atoms: 96 48 48 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 11 with 192 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/Ti16C8N8/Dir_lammps ['Ti', 'C', 'N'] elements: ['Ti', 'C', 'N'] counts: [96, 48, 48] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = -3282.059422 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=1.0 Pressure = 26174.1559 Pressure trial 2: scale=1.01 Pressure = -37011.4853 Pressure trial 3: scale=1.0050000000000001 Pressure = -6243.97365 Pressure trial 4: scale=1.0000000000000002 Pressure = 26174.1877 Pressure trial 5: scale=1.0025000000000002 Pressure = 10278.16192 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=1.0025000000000002 Pressure = 45163.0473 Pressure trial 2: scale=1.0125000000000002 Pressure = -18021.675 Pressure trial 3: scale=1.0075000000000003 Pressure = 11250.10122 Pressure trial 4: scale=1.0100000000000002 Pressure = -3865.491395 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=1.0100000000000002 Pressure = 109538.2675 Pressure trial 2: scale=1.0200000000000002 Pressure = 70919.7196 Pressure trial 3: scale=1.0300000000000002 Pressure = 19342.36627 Pressure trial 4: scale=1.0400000000000003 Pressure = -12715.599212 Pressure trial 5: scale=1.0350000000000004 Pressure = 10825.48699 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 6630.6742628131296 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=1.0350000000000004 Pressure = 67678.47338 Pressure trial 2: scale=1.0450000000000004 Pressure = 27283.4647 Pressure trial 3: scale=1.0550000000000004 Pressure = -10759.43754 Pressure trial 4: scale=1.0500000000000005 Pressure = 8565.034164 Pressure trial 5: scale=1.0525000000000004 Pressure = -1671.780838 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 9726.0361382461979 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=1.0525000000000004 Pressure = 51725.7329 Pressure trial 2: scale=1.0625000000000004 Pressure = 16670.1817 Pressure trial 3: scale=1.0725000000000005 Pressure = -8739.90073 Pressure trial 4: scale=1.0675000000000006 Pressure = 339.10506 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12749.105777868113 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0675000000000006 Pressure = 34602.5707 Pressure trial 2: scale=1.0775000000000006 Pressure = 20003.663 Pressure trial 3: scale=1.0875000000000006 Pressure = -7503.32761 Pressure trial 4: scale=1.0825000000000007 Pressure = -6484.9361 Pressure trial 5: scale=1.0775000000000008 Pressure = 15167.15442 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17740.916842061193 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0775000000000008 Pressure = -1393.264419 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17752.631997685250 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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=1.0675000000000006 Pressure = -6713.25245 Pressure trial 2: scale=1.0625000000000007 Pressure = 21509.2813 Pressure trial 3: scale=1.0650000000000006 Pressure = 956.6494 Production: at most 8 blocks of 10000 steps, including the first