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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 11:46:27 -100.805585 0.124414 BFGS: 1 11:46:27 -100.806236 0.119810 BFGS: 2 11:46:27 -100.814483 0.001346 BFGS: 3 11:46:27 -100.814484 0.000013 BFGS: 4 11:46:27 -100.814484 0.000000 Minimization converged after 4 steps. Maximum force component: 8.578638335422266e-31 eV/Angstrom Maximum stress component: 9.553701532785533e-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 = [[4.36542892e-33 4.51951305e-32 1.40402145e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.96625616e-33] [5.00000000e-01 2.00298442e-32 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([[6.628398345166588, 2.014490460580329e-33, 2.472385836192377e-35], [3.690000633624073e-33, 6.628398345166588, 3.251355840068658e-20], [3.402387339390869e-34, 3.2513558400686257e-20, 6.628398345166588]]) forces = [[ 2.55316617e-33 -1.82976909e-32 2.25529678e-32] [-1.19147755e-32 -2.46806063e-32 8.51055390e-33] [-1.63828163e-32 -4.25527695e-33 -2.02125655e-33] [ 8.51055390e-34 1.02126647e-32 -7.65949851e-33] [-1.02126647e-32 -4.80077741e-53 -9.78713699e-33] [-2.55316617e-32 1.70211078e-32 3.40422156e-33] [-1.70211078e-33 3.91485480e-32 -4.25527695e-33] [-1.36168862e-32 1.19147755e-32 1.70211078e-32] [-3.40422156e-31 -2.72337725e-31 -2.31487066e-31] [-2.04253294e-31 8.57863834e-31 -1.08935090e-31] [ 1.12339312e-31 3.98293923e-31 3.06379941e-32] [-1.36168862e-31 1.90636407e-31 -2.72337725e-32] [-1.90636407e-31 4.08506587e-31 -2.72337725e-32] [-3.13188384e-31 1.49785749e-31 2.58720839e-31] [-1.56594192e-31 -1.80423743e-31 -1.29360419e-31] [-4.08506587e-31 -1.36168862e-31 -2.45103952e-31] [-3.94075891e-64 -7.21694971e-31 1.49785749e-31] [-2.45103952e-31 2.04253294e-31 1.08935090e-31] [-4.25527695e-31 -3.16592605e-31 -5.10633234e-31] [ 2.17870180e-31 4.35740360e-31 -2.72337725e-32] [-3.26805270e-31 -2.31487066e-31 -2.17870180e-31] [-1.08935090e-31 -5.44675450e-32 -9.53182037e-32] [-4.08506587e-31 2.58720839e-31 1.36168862e-31] [-2.46806063e-31 -1.37019918e-31 -2.58720839e-31]] stress = [-9.55370153e-11 -9.55370153e-11 -9.55370153e-11 7.68879200e-28 2.92234864e-36 -2.18193670e-53] energy per atom = -4.200603504375329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0