element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 09:15:54 -66.757410 0.595430 BFGS: 1 09:15:54 -66.772470 0.584816 BFGS: 2 09:15:54 -66.855229 0.517133 BFGS: 3 09:15:54 -66.927165 0.440556 BFGS: 4 09:15:54 -66.986962 0.355321 BFGS: 5 09:15:54 -67.033341 0.261691 BFGS: 6 09:15:54 -67.065080 0.160401 BFGS: 7 09:15:54 -67.081265 0.055227 BFGS: 8 09:15:54 -67.083424 0.000488 BFGS: 9 09:15:54 -67.083424 0.000002 BFGS: 10 09:15:54 -67.083424 0.000000 Minimization converged after 10 steps. Maximum force component: 5.9382516585393505e-31 eV/Angstrom Maximum stress component: 3.73035805762862e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.44991860e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.61988474e-36] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 8.61988474e-36 5.00000000e-01]] cellpar = Cell([[5.585718375330272, -1.3748960143056432e-33, -9.834225909626787e-34], [-2.3745757008492092e-32, 5.585718375330272, -7.691265863711488e-19], [1.546167897354514e-33, -7.691265863711565e-19, 5.585718375330272]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.29497649e-32 8.03241770e-32 1.47021931e-31] [-3.15559267e-32 1.12955874e-31 4.32280337e-31] [ 4.58995297e-32 1.20486266e-31 -3.67196238e-31] [-8.60616182e-32 2.22325847e-31 -1.20486266e-31] [ 2.00810443e-31 9.46677801e-32 -5.93825166e-31] [-1.81715521e-31 3.24439974e-32 -8.89303388e-32] [-1.14748824e-31 -7.88898167e-32 3.81539841e-31] [ 7.54832110e-32 -1.17617545e-31 1.47828759e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.73035806e-12 3.73035806e-12 3.73035806e-12 -4.81880004e-29 -1.97529695e-34 2.08282704e-51] energy per atom = -4.192713993349248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0