======================================================================================================= 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: 7.3599999996787346E-006 9.1299999995797521E-006 -12.003222520000000 -4.1799999994651671E-006 12.003226180000000 -9.1400000004071558E-006 12.003221180000001 -4.1699999995259418E-006 -7.3600000005669131E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.003 12.003 12.003 90.000 90.000 90.000 In UNIT-cell, number of atoms: 12 20 48 total: 80 Inverse Matrix is: -5.1083698814205443E-008 2.8942819719762146E-008 8.3310970030837747E-002 -6.3438144313869999E-008 8.3310935327280497E-002 2.9012226910261526E-008 -8.3310960730315214E-002 6.3368737124954408E-008 5.1083698836721439E-008 In SUPER-cell, number of atoms: 24 40 96 total: 160 POSCAR_STRCT atoms = 160 Accepted radius = 11 with 160 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/51c0869d-55a9-4e87-9e23-6d4cd1d56c6a/Y12Al20O48/Dir_lammps ['Y', 'Al', 'O'] elements: ['Y', 'Al', 'O'] counts: [24, 40, 96] solid atom IDs: 1:160 liquid atom IDs: 161:320 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 = 17228.6211 Pressure trial 2: scale=1.01 Pressure = -24110.196 Pressure trial 3: scale=1.0050000000000001 Pressure = -3842.847176 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=1.0050000000000001 Pressure = 21125.8506 Pressure trial 2: scale=1.0150000000000001 Pressure = -22263.3272 Pressure trial 3: scale=1.0100000000000002 Pressure = -1928.654908 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=1.0100000000000002 Pressure = 63375.5106 Pressure trial 2: scale=1.0200000000000002 Pressure = 35953.9471 Pressure trial 3: scale=1.0300000000000002 Pressure = 3422.806302 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=1.0300000000000002 Pressure = 35606.1046 Pressure trial 2: scale=1.0400000000000003 Pressure = 17951.36142 Pressure trial 3: scale=1.0500000000000003 Pressure = -7063.856559 Pressure trial 4: scale=1.0450000000000004 Pressure = 9063.31834 Pressure trial 5: scale=1.0475000000000003 Pressure = -2668.998541 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 6622.3759521961802 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=1.0475000000000003 Pressure = 31845.036 Pressure trial 2: scale=1.0575000000000003 Pressure = 17132.2442 Pressure trial 3: scale=1.0675000000000003 Pressure = 11134.59299 Pressure trial 4: scale=1.0775000000000003 Pressure = 5277.5514 Pressure trial 5: scale=1.0875000000000004 Pressure = -13421.54566 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 10807.415432073913 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=1.0475000000000003 Pressure = 19140.3985 Pressure trial 2: scale=1.0575000000000003 Pressure = 1532.19016 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10860.431677443396 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 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 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=1.0475000000000003 Pressure = -7747.132405 Pressure trial 2: scale=1.0425000000000004 Pressure = 13753.13838 Pressure trial 3: scale=1.0450000000000004 Pressure = 2538.237489 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=1.0450000000000004 Pressure = 10747.902 Pressure trial 2: scale=1.0550000000000004 Pressure = -8446.874416 Pressure trial 3: scale=1.0500000000000005 Pressure = -6275.785 Pressure trial 4: scale=1.0450000000000006 Pressure = 10653.489 Pressure trial 5: scale=1.0475000000000005 Pressure = -2221.61279 Production: at most 8 blocks of 10000 steps, including the first