element(s): ['Fe', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6153'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]] ========================================= Step Time Energy fmax BFGS: 0 17:18:38 -100.805585 0.1244 BFGS: 1 17:18:38 -100.806236 0.1198 BFGS: 2 17:18:38 -100.814483 0.0013 BFGS: 3 17:18:38 -100.814484 0.0000 BFGS: 4 17:18:38 -100.814484 0.0000 Minimization converged after 4 steps. Maximum force component: 2.5872083868742895e-31 eV/Angstrom Maximum stress component: 9.55363918934178e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[3.85181342e-34 6.41980857e-34 8.32514955e-34] [1.28396365e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.50308248e-34] [5.00000000e-01 2.56798796e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.628398345168915, 1.2011429109847241e-36, -1.7027084394990214e-38], [-2.411688003492175e-36, 6.628398345168915, 8.250529776084639e-27], [-2.296060626874746e-37, 8.25052977607586e-27, 6.628398345168915]]) forces = [[ 3.40422156e-33 7.65949851e-33 -2.51061340e-32] [-7.23397082e-33 6.80844312e-33 -1.70211078e-33] [ 3.40422156e-33 3.40422156e-33 4.25527695e-33] [-6.80844312e-33 -1.19147755e-32 5.10633234e-33] [ 5.21271427e-33 2.21274402e-32 -1.31913586e-32] [ 8.51055390e-34 -7.65949851e-33 -2.55316617e-33] [-5.10633234e-33 -5.53186004e-33 -4.25527695e-34] [ 1.57445247e-32 3.40422156e-33 -2.15423396e-33] [ 3.40422156e-32 -4.99995042e-32 -6.12759881e-32] [-8.51055390e-32 -2.72337725e-32 1.90636407e-31] [-6.80844312e-32 1.36168862e-31 2.72337725e-32] [ 1.49785749e-31 9.53182037e-32 4.42548803e-32] [-4.08506587e-32 2.58720839e-31 -2.45103952e-31] [ 8.17013175e-32 -4.76591019e-32 -9.53182037e-32] [ 2.04253294e-31 6.63823205e-32 -1.83827964e-31] [-2.72337725e-32 -2.72337725e-32 -5.44675450e-32] [ 6.12759881e-32 -6.80844312e-33 1.02126647e-31] [ 4.42548803e-32 -8.93608160e-32 -1.24466851e-31] [ 8.17013175e-32 1.52551679e-31 -1.36168862e-31] [-1.00424536e-31 8.17013175e-32 5.44675450e-32] [ 1.02126647e-32 -4.08506587e-32 -4.84037753e-32] [ 1.36168862e-31 -1.36168862e-32 -9.53182037e-32] [-2.00849072e-31 1.41275195e-31 1.04679813e-31] [-1.80849270e-32 -1.70211078e-32 -7.82970959e-32]] stress = [-9.55363919e-11 -9.55363919e-11 -9.55363919e-11 -4.07673189e-27 2.05038720e-64 1.41286859e-62] energy per atom = -4.200603504376229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0