element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 16:21:27 -62.342197 0.381503 BFGS: 1 16:21:27 -62.366297 0.370335 BFGS: 2 16:21:27 -62.493919 0.285288 BFGS: 3 16:21:27 -62.522723 0.345725 BFGS: 4 16:21:27 -62.553172 0.352169 BFGS: 5 16:21:28 -62.588808 0.234995 BFGS: 6 16:21:28 -62.602123 0.096363 BFGS: 7 16:21:28 -62.605374 0.077105 BFGS: 8 16:21:28 -62.606677 0.079399 BFGS: 9 16:21:28 -62.609014 0.084186 BFGS: 10 16:21:28 -62.611398 0.080573 BFGS: 11 16:21:28 -62.612975 0.074197 BFGS: 12 16:21:28 -62.613662 0.069431 BFGS: 13 16:21:28 -62.614195 0.063816 BFGS: 14 16:21:28 -62.615051 0.052891 BFGS: 15 16:21:28 -62.616178 0.039448 BFGS: 16 16:21:28 -62.617252 0.060422 BFGS: 17 16:21:28 -62.618150 0.067260 BFGS: 18 16:21:28 -62.619145 0.062659 BFGS: 19 16:21:28 -62.620469 0.047086 BFGS: 20 16:21:29 -62.621826 0.041229 BFGS: 21 16:21:29 -62.622561 0.032017 BFGS: 22 16:21:29 -62.622770 0.026074 BFGS: 23 16:21:29 -62.622869 0.023929 BFGS: 24 16:21:29 -62.623009 0.021450 BFGS: 25 16:21:29 -62.623186 0.019388 BFGS: 26 16:21:29 -62.623362 0.021131 BFGS: 27 16:21:29 -62.623487 0.017792 BFGS: 28 16:21:29 -62.623560 0.017080 BFGS: 29 16:21:29 -62.623596 0.015856 BFGS: 30 16:21:29 -62.623614 0.014485 BFGS: 31 16:21:29 -62.623632 0.012917 BFGS: 32 16:21:29 -62.623662 0.010453 BFGS: 33 16:21:29 -62.623711 0.010161 BFGS: 34 16:21:29 -62.623766 0.011440 BFGS: 35 16:21:30 -62.623800 0.012028 BFGS: 36 16:21:30 -62.623813 0.011866 BFGS: 37 16:21:30 -62.623823 0.011430 BFGS: 38 16:21:30 -62.623844 0.010332 BFGS: 39 16:21:30 -62.623887 0.008001 BFGS: 40 16:21:30 -62.623955 0.007482 BFGS: 41 16:21:30 -62.624016 0.005368 BFGS: 42 16:21:30 -62.624039 0.001838 BFGS: 43 16:21:30 -62.624042 0.000333 BFGS: 44 16:21:30 -62.624042 0.000079 BFGS: 45 16:21:30 -62.624042 0.000078 BFGS: 46 16:21:30 -62.624042 0.000072 BFGS: 47 16:21:30 -62.624042 0.000044 BFGS: 48 16:21:30 -62.624042 0.000017 BFGS: 49 16:21:30 -62.624042 0.000003 BFGS: 50 16:21:31 -62.624042 0.000001 BFGS: 51 16:21:31 -62.624042 0.000000 BFGS: 52 16:21:31 -62.624042 0.000000 Minimization converged after 52 steps. Maximum force component: 4.981889620942707e-09 eV/Angstrom Maximum stress component: 1.975308949654082e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.02519767 0.25 0.39572207] [0.47480233 0.75 0.89572207] [0.97480233 0.75 0.60427793] [0.52519767 0.25 0.10427793] [0.82145202 0.94498433 0.12752545] [0.67854798 0.05501567 0.62752545] [0.17854798 0.44498433 0.87247455] [0.32145202 0.55501567 0.37247455] [0.17854798 0.05501567 0.87247455] [0.32145202 0.94498433 0.37247455] [0.82145202 0.55501567 0.12752545] [0.67854798 0.44498433 0.62752545] [0.38061863 0.25 0.57786172] [0.11938137 0.75 0.07786172] [0.61938137 0.75 0.42213828] [0.88061863 0.25 0.92213828]] cellpar = Cell([[6.484592079403485, -9.022098460648833e-36, 0.0], [7.124262088992754e-36, 7.400158252478542, 0.0], [0.0, 0.0, 4.9096903367141165]]) forces = [[-7.50305159e-10 -1.82427986e-31 -3.95273806e-10] [ 7.50305159e-10 -1.04390946e-45 -3.95273806e-10] [ 7.50305159e-10 1.82427986e-31 3.95273806e-10] [-7.50305159e-10 -9.12139928e-32 3.95273806e-10] [ 1.13459059e-09 2.15092246e-09 -9.95877607e-10] [-1.13459059e-09 -2.15092246e-09 -9.95877607e-10] [-1.13459059e-09 2.15092246e-09 9.95877607e-10] [ 1.13459059e-09 -2.15092246e-09 9.95877607e-10] [-1.13459059e-09 -2.15092246e-09 9.95877607e-10] [ 1.13459059e-09 2.15092246e-09 9.95877607e-10] [ 1.13459059e-09 -2.15092246e-09 -9.95877607e-10] [-1.13459059e-09 2.15092246e-09 -9.95877607e-10] [ 4.32391185e-09 -6.01591557e-45 -4.98188962e-09] [-4.32391185e-09 -3.64855971e-31 -4.98188962e-09] [-4.32391185e-09 -7.29711942e-31 4.98188962e-09] [ 4.32391185e-09 5.47283957e-31 4.98188962e-09]] stress = [-1.97530895e-10 4.20782239e-11 -1.04622380e-10 0.00000000e+00 0.00000000e+00 -1.02744074e-33] energy per atom = -3.9140026325729456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0