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 03:40:03 -62.342197 0.3815 BFGS: 1 03:40:03 -62.366297 0.3703 BFGS: 2 03:40:03 -62.493919 0.2853 BFGS: 3 03:40:03 -62.522723 0.3457 BFGS: 4 03:40:03 -62.553172 0.3522 BFGS: 5 03:40:03 -62.588808 0.2350 BFGS: 6 03:40:03 -62.602123 0.0964 BFGS: 7 03:40:03 -62.605374 0.0771 BFGS: 8 03:40:03 -62.606677 0.0794 BFGS: 9 03:40:03 -62.609014 0.0842 BFGS: 10 03:40:03 -62.611398 0.0806 BFGS: 11 03:40:03 -62.612975 0.0742 BFGS: 12 03:40:03 -62.613662 0.0694 BFGS: 13 03:40:03 -62.614195 0.0638 BFGS: 14 03:40:03 -62.615051 0.0529 BFGS: 15 03:40:03 -62.616178 0.0394 BFGS: 16 03:40:03 -62.617252 0.0604 BFGS: 17 03:40:03 -62.618150 0.0673 BFGS: 18 03:40:03 -62.619145 0.0627 BFGS: 19 03:40:03 -62.620469 0.0471 BFGS: 20 03:40:03 -62.621826 0.0412 BFGS: 21 03:40:03 -62.622561 0.0320 BFGS: 22 03:40:04 -62.622770 0.0261 BFGS: 23 03:40:04 -62.622869 0.0239 BFGS: 24 03:40:04 -62.623009 0.0214 BFGS: 25 03:40:04 -62.623186 0.0194 BFGS: 26 03:40:04 -62.623362 0.0211 BFGS: 27 03:40:04 -62.623487 0.0178 BFGS: 28 03:40:04 -62.623560 0.0171 BFGS: 29 03:40:04 -62.623596 0.0159 BFGS: 30 03:40:04 -62.623614 0.0145 BFGS: 31 03:40:04 -62.623632 0.0129 BFGS: 32 03:40:04 -62.623662 0.0105 BFGS: 33 03:40:04 -62.623711 0.0102 BFGS: 34 03:40:04 -62.623766 0.0114 BFGS: 35 03:40:04 -62.623800 0.0120 BFGS: 36 03:40:04 -62.623813 0.0119 BFGS: 37 03:40:04 -62.623823 0.0114 BFGS: 38 03:40:04 -62.623844 0.0103 BFGS: 39 03:40:04 -62.623887 0.0080 BFGS: 40 03:40:04 -62.623955 0.0075 BFGS: 41 03:40:04 -62.624016 0.0054 BFGS: 42 03:40:04 -62.624039 0.0018 BFGS: 43 03:40:04 -62.624042 0.0003 BFGS: 44 03:40:04 -62.624042 0.0001 BFGS: 45 03:40:04 -62.624042 0.0001 BFGS: 46 03:40:04 -62.624042 0.0001 BFGS: 47 03:40:04 -62.624042 0.0000 BFGS: 48 03:40:04 -62.624042 0.0000 BFGS: 49 03:40:04 -62.624042 0.0000 BFGS: 50 03:40:04 -62.624042 0.0000 BFGS: 51 03:40:04 -62.624042 0.0000 BFGS: 52 03:40:04 -62.624042 0.0000 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