element(s): ['Cr', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5911'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]] ========================================= Step Time Energy fmax BFGS: 0 17:17:16 -84.660442 0.712867 BFGS: 1 17:17:18 -84.682094 0.704501 BFGS: 2 17:17:19 -84.784571 0.661234 BFGS: 3 17:17:20 -84.880272 0.614095 BFGS: 4 17:17:21 -84.968500 0.561453 BFGS: 5 17:17:21 -85.048465 0.503913 BFGS: 6 17:17:22 -85.119425 0.441378 BFGS: 7 17:17:23 -85.180681 0.374751 BFGS: 8 17:17:23 -85.231667 0.304426 BFGS: 9 17:17:23 -85.271824 0.230368 BFGS: 10 17:17:24 -85.300592 0.152585 BFGS: 11 17:17:24 -85.317412 0.071056 BFGS: 12 17:17:25 -85.321889 0.003027 BFGS: 13 17:17:25 -85.321897 0.000055 BFGS: 14 17:17:26 -85.321897 0.000000 BFGS: 15 17:17:26 -85.321897 0.000000 Minimization converged after 15 steps. Maximum force component: 3.439495803471146e-31 eV/Angstrom Maximum stress component: 1.231705901089077e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.41872928e-34 7.33863978e-33] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 4.75538171e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.439501173788566, -1.9360286198957377e-35, 7.279830856070245e-33], [4.0581634068816974e-33, 6.439501173788566, 1.4537084783032574e-18], [-8.388786436184058e-33, 1.453708478303276e-18, 6.439501173788566]]) forces = [[-2.81112638e-32 -2.64576600e-32 1.50477941e-31] [-1.32288300e-32 -3.30720750e-31 -1.52131545e-31] [ 2.64576600e-32 -7.95446505e-68 2.99102810e-65] [ 1.98432450e-32 -3.30720750e-33 -2.64576600e-32] [ 8.59873951e-32 1.46343932e-31 2.97648675e-32] [-2.51347770e-31 6.61441501e-32 -7.27585651e-32] [-2.64576600e-32 -3.43949580e-31 9.26018101e-32] [ 7.19317632e-32 2.64576600e-32 1.20713074e-31] [ 2.05046865e-31 6.28369426e-32 4.13400938e-32] [-1.25673885e-31 -7.93729801e-32 -1.79183404e-50] [-1.19059470e-31 2.51347770e-31 2.51347770e-31] [-1.98432450e-32 6.61441501e-33 -7.93729801e-32] [ 9.26018101e-32 4.63009050e-32 8.59873951e-32] [ 2.06700469e-31 8.26801876e-33 1.15752263e-32] [-9.26018101e-32 -2.84419845e-31 6.61441501e-32] [ 6.61441501e-32 -3.96864900e-32 1.32288300e-31] [-3.30720750e-32 -2.64576600e-32 -9.36353124e-32] [-1.32288300e-32 2.23236506e-32 -6.61441501e-33] [-3.14184713e-32 -5.62225276e-32 -1.90164431e-32] [-4.05132919e-32 2.64576600e-32 5.29153201e-32] [-3.30720750e-32 -1.32288300e-32 3.47256788e-32] [ 9.92162251e-33 1.98432450e-32 8.59873951e-32] [-2.64576600e-32 2.31504525e-32 7.23451641e-34] [-6.61441501e-33 -1.32288300e-32 -1.98432450e-32]] stress = [-1.23170590e-13 -1.23170590e-13 -1.23170590e-13 8.70724221e-30 2.47704993e-35 -1.28312284e-51] energy per atom = -3.5550790414415228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0