======================================================================================================= 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: -11.768811380000001 2.0000000000000000E-008 5.6621696999999998 -4.5118792700000006 -5.7107302299999994 -9.3779479900000009 2.7244139999999999 -11.448936959999999 5.6626844399999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.060 11.871 13.060 90.006 90.000 90.000 In UNIT-cell, number of atoms: 10 6 total: 16 Inverse Matrix is: -6.8998958113046557E-002 -3.2016714900751884E-002 1.5969938598477187E-002 -3.1736194376353212E-008 -4.0532996210918590E-002 -6.7126493569742957E-002 3.3196510615186053E-002 -6.6546694611347393E-002 3.3193494087291220E-002 In SUPER-cell, number of atoms: 80 48 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/e4a861d2-02ce-40c4-b172-272d621a3703/Ta10Si6/Dir_lammps ['Ta', 'Si'] elements: ['Ta', 'Si'] counts: [80, 48] 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 = -7543.62326 Pressure trial 2: scale=0.995 Pressure = 17926.86735 Pressure trial 3: scale=0.9974999999999999 Pressure = 4937.462213 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=0.9974999999999999 Pressure = 25675.9784 Pressure trial 2: scale=1.0074999999999998 Pressure = -27356.286 Pressure trial 3: scale=1.0025 Pressure = -1129.14952 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=1.0025 Pressure = 25948.4737 Pressure trial 2: scale=1.0125 Pressure = -24990.8901 Pressure trial 3: scale=1.0075 Pressure = -784.263665 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 = 70580.6662 Pressure trial 2: scale=1.0175 Pressure = 23798.4838 Pressure trial 3: scale=1.0275 Pressure = -16732.30232 Pressure trial 4: scale=1.0225000000000002 Pressure = 2355.925643 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 6632.3326698329502 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=1.0225000000000002 Pressure = 42306.2511 Pressure trial 2: scale=1.0325000000000002 Pressure = 6653.88799 Pressure trial 3: scale=1.0425000000000002 Pressure = -21133.80413 Pressure trial 4: scale=1.0375000000000003 Pressure = -10206.66952 Pressure trial 5: scale=1.0325000000000004 Pressure = 5034.543458 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 10788.904505612736 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=1.0225000000000002 Pressure = 21152.1139 Pressure trial 2: scale=1.0325000000000002 Pressure = -14216.58523 Pressure trial 3: scale=1.0275000000000003 Pressure = 2049.73213 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10437.012334123685 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 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 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0275000000000003 Pressure = 7382.742568 Pressure trial 2: scale=1.0375000000000003 Pressure = -31665.03528 Pressure trial 3: scale=1.0325000000000004 Pressure = -14028.1363 Pressure trial 4: scale=1.0275000000000005 Pressure = 11439.24527 Pressure trial 5: scale=1.0300000000000005 Pressure = -2874.3046 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0300000000000005 Pressure = -3421.59397 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0300000000000005 Pressure = 534.679746 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0325000000000004 Pressure = 8156.82297 Pressure trial 2: scale=1.0425000000000004 Pressure = -24613.19036 Pressure trial 3: scale=1.0375000000000005 Pressure = -15226.183245 Pressure trial 4: scale=1.0325000000000006 Pressure = 4992.172168 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0325000000000006 Pressure = 10985.754056 Pressure trial 2: scale=1.0425000000000006 Pressure = -19976.686544 Pressure trial 3: scale=1.0375000000000008 Pressure = -13135.11547 Pressure trial 4: scale=1.0325000000000009 Pressure = 6688.45116 Pressure trial 5: scale=1.0350000000000008 Pressure = -3105.10376 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: 2800/3 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 2, 'unresolved': 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: 2781.5662849587998 9152.4701586520932 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0.5 2.5 3 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0350000000000008 Pressure = 4416.0395 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 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=1.0350000000000008 Pressure = 14858.67456 Pressure trial 2: scale=1.0450000000000008 Pressure = -15831.27152 Pressure trial 3: scale=1.040000000000001 Pressure = -1290.24735 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 2720.9950605731183 222.12326293819402 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0.5 3.5 4 3200 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 3200.0000000000000 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=1.040000000000001 Pressure = -9744.78996 Pressure trial 2: scale=1.035000000000001 Pressure = 15855.96923 Pressure trial 3: scale=1.037500000000001 Pressure = 4708.65401 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.037500000000001 Pressure = 13833.29246 Pressure trial 2: scale=1.047500000000001 Pressure = -22803.91497 Pressure trial 3: scale=1.042500000000001 Pressure = -5722.24706 Pressure trial 4: scale=1.0375000000000012 Pressure = 9807.23827 Pressure trial 5: scale=1.0400000000000011 Pressure = 2366.89956 Production: at most 8 blocks of 10000 steps, including the first