======================================================================================================= 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: 7.0859285133779997 7.0859285133779997 0.0000000000000000 9.4479046845019994 -9.4479046845019994 0.0000000000000000 2.3619761711259999 -2.3619761711259999 -9.4479046845019994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.021 13.361 10.021 70.529 90.000 90.000 In UNIT-cell, number of atoms: 16 8 8 total: 32 Inverse Matrix is: 7.0562382764095974E-002 5.2921787073083183E-002 0.0000000000000000 7.0562382764095974E-002 -5.2921787073083183E-002 0.0000000000000000 0.0000000000000000 2.6460893536547198E-002 -0.10584357414616637 In SUPER-cell, number of atoms: 48 24 24 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/5d4323e3-cb2b-4db7-83d4-a01fa3258740/Lu16C8N8/Dir_lammps ['Lu', 'C', 'N'] elements: ['Lu', 'C', 'N'] counts: [48, 24, 24] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 36922.9487 Pressure trial 2: scale=1.01 Pressure = -1285.174466 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=1.01 Pressure = 26738.8948 Pressure trial 2: scale=1.02 Pressure = -9210.16253 Pressure trial 3: scale=1.0150000000000001 Pressure = 7723.19056 Pressure trial 4: scale=1.0175 Pressure = 2144.92338 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=1.0175 Pressure = 35032.5628 Pressure trial 2: scale=1.0275 Pressure = 6920.2981 Pressure trial 3: scale=1.0375 Pressure = -15609.16493 Pressure trial 4: scale=1.0325000000000002 Pressure = -10627.85861 Pressure trial 5: scale=1.0275000000000003 Pressure = 4429.113003 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=1.0275000000000003 Pressure = 61140.3401 Pressure trial 2: scale=1.0375000000000003 Pressure = 22942.33332 Pressure trial 3: scale=1.0475000000000003 Pressure = 5250.400177 Pressure trial 4: scale=1.0575000000000003 Pressure = -13231.555569 Pressure trial 5: scale=1.0525000000000004 Pressure = 1144.43723 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 6628.0466595102216 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=1.0525000000000004 Pressure = 34527.2486 Pressure trial 2: scale=1.0625000000000004 Pressure = 5723.18527 Pressure trial 3: scale=1.0725000000000005 Pressure = 2758.23757 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 9732.6677931199101 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=1.0725000000000005 Pressure = 14497.33098 Pressure trial 2: scale=1.0825000000000005 Pressure = -1314.10042 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 14270.664754187319 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=1.0725000000000005 Pressure = 6193.15256 Pressure trial 2: scale=1.0825000000000005 Pressure = -6610.688729 Pressure trial 3: scale=1.0775000000000006 Pressure = -5584.45406 Pressure trial 4: scale=1.0725000000000007 Pressure = 19551.36781 Pressure trial 5: scale=1.0750000000000006 Pressure = 2612.82773 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 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2889.2136659999996 14377.884591822765 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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=1.0725000000000005 Pressure = -13929.257516 Pressure trial 2: scale=1.0675000000000006 Pressure = 398.345165 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0675000000000006 Pressure = 4078.23192 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0675000000000006 Pressure = -1649.41447 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.0750000000000006 Pressure = 9455.96 Pressure trial 2: scale=1.0850000000000006 Pressure = -14635.77729 Pressure trial 3: scale=1.0800000000000007 Pressure = -5319.41818 Pressure trial 4: scale=1.0750000000000008 Pressure = 3402.93695 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=1.0750000000000008 Pressure = 1175.62676 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0750000000000008 Pressure = 6978.67777 Pressure trial 2: scale=1.0850000000000009 Pressure = -3503.74159 Production: at most 8 blocks of 10000 steps, including the first