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 14:03:12 -100.805585 0.124414 BFGS: 1 14:03:13 -100.806236 0.119810 BFGS: 2 14:03:13 -100.814483 0.001346 BFGS: 3 14:03:13 -100.814484 0.000013 BFGS: 4 14:03:14 -100.814484 0.000000 Minimization converged after 4 steps. Maximum force component: 2.4510395244072223e-31 eV/Angstrom Maximum stress component: 9.55352920515535e-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 = [[0.00000000e+00 5.77778983e-34 5.73811460e-34] [6.41976648e-35 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[6.6283983451689155, -1.9294276415167713e-35, -3.8765157583706445e-35], [-1.5161694403573035e-37, 6.6283983451689155, -5.2693242988815156e-21], [1.65912820953708e-34, -5.2693242988815156e-21, 6.6283983451689155]]) forces = [[ 8.52973264e-68 -3.82974926e-33 3.40422156e-33] [-1.02126647e-32 -7.23397082e-33 1.48934693e-33] [ 8.51055390e-34 -1.70211078e-33 -1.61700524e-32] [-5.95738773e-33 -2.55316617e-33 3.19145771e-33] [-3.40422156e-33 -1.02126647e-32 -4.25527695e-34] [ 5.95738773e-33 1.36168862e-32 -1.70211078e-33] [ 1.02126647e-32 -1.10637201e-32 -4.25527695e-34] [-3.40422156e-33 -1.44679416e-32 3.40422156e-33] [-2.04253294e-32 -5.78717665e-32 -5.44675450e-32] [ 1.22551976e-31 -9.53182037e-32 6.80844312e-32] [ 3.40422156e-32 -3.40422156e-32 2.04253294e-31] [-2.67018629e-32 2.04253294e-32 -4.08506587e-32] [ 4.08506587e-32 -2.45103952e-31 -1.08935090e-31] [-9.44671483e-32 -6.80844312e-32 5.44675450e-32] [ 3.06379941e-32 3.38294518e-32 -6.12759881e-32] [-1.36168862e-32 -8.17013175e-32 6.49494365e-53] [ 6.80844312e-33 6.80844312e-33 -1.44679416e-31] [-7.48928744e-32 -3.06379941e-32 2.43560387e-53] [ 1.80423743e-31 -3.06379941e-32 -1.31488058e-31] [ 4.42548803e-32 3.40422156e-33 1.63402635e-31] [-6.80276185e-67 -6.12759881e-32 -2.72337725e-32] [-1.63402635e-31 1.36168862e-31 -1.08935090e-31] [ 3.40422156e-32 -6.12759881e-32 2.04253294e-31] [ 1.02126647e-32 -6.80844312e-32 -3.61698541e-32]] stress = [-9.55352921e-11 -9.55352921e-11 -9.55352921e-11 -2.18265613e-26 -5.84469727e-36 -7.70876936e-52] 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