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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 15:50:07 -97.730320 0.399033 BFGS: 1 15:50:07 -97.737059 0.389087 BFGS: 2 15:50:07 -97.788933 0.302907 BFGS: 3 15:50:07 -97.828036 0.218796 BFGS: 4 15:50:07 -97.854674 0.136734 BFGS: 5 15:50:07 -97.869160 0.056764 BFGS: 6 15:50:07 -97.872241 0.001273 BFGS: 7 15:50:07 -97.872242 0.000013 BFGS: 8 15:50:07 -97.872242 0.000000 Minimization converged after 8 steps. Maximum force component: 6.838401002272969e-31 eV/Angstrom Maximum stress component: 2.260111629686962e-10 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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0. ] [0.25 0.75 0.25 ] [0.75 0.75 0.75 ] [0.75 0.25 0.25 ] [0.25 0.25 0.75 ]] cellpar = Cell([[6.657564007781878, -8.09863973901169e-34, -6.438367898245301e-35], [-6.978787218200413e-34, 6.657564007781878, -6.908926189411254e-18], [-1.0239103453557865e-34, -6.9089261894112525e-18, 6.657564007781878]]) forces = [[ 1.57283223e-31 8.20608120e-32 -1.36768020e-32] [ 2.39344035e-31 2.73536040e-31 -1.02576015e-31] [-8.20608120e-32 -1.36768020e-31 1.09414416e-31] [-1.09414416e-31 5.60748882e-31 6.06908089e-32] [ 8.20608120e-32 1.91475228e-31 -8.20608120e-32] [ 1.16252817e-31 -1.50444822e-31 1.02576015e-31] [-1.09414416e-31 6.83840100e-31 -1.64121624e-31] [ 1.70960025e-31 -4.10304060e-32 -1.49590022e-32] [ 2.59859238e-31 4.44496065e-31 5.47072080e-32] [ 1.50444822e-31 -2.80374441e-31 2.05152030e-31] [-1.09414416e-31 3.82950456e-31 2.18828832e-31] [-1.02576015e-31 -2.39344035e-31 -2.73536040e-32] [ 1.09414416e-31 4.10304060e-32 -4.25795451e-50] [-2.05152030e-31 -2.80374441e-31 -3.48758451e-31] [-2.73536040e-31 -3.82950456e-31 -2.95760843e-31] [ 1.36768020e-31 -5.47072080e-32 5.67727267e-50] [ 1.36768020e-32 -6.83840100e-33 8.54800125e-34] [-3.07728045e-32 3.41920050e-33 -1.70960025e-33] [-1.36768020e-32 2.73536040e-32 -1.70960025e-32] [-1.70960025e-32 6.83840100e-33 -7.09659084e-51] [ 2.73536040e-32 5.47072080e-32 -6.84107225e-32] [ 4.10304060e-32 -7.09659084e-51 6.83840100e-33] [ 1.53864023e-32 1.70960025e-33 -1.38905020e-32] [ 2.73536040e-32 -6.83840100e-32 -3.41920050e-32]] stress = [ 2.26011163e-10 2.26011163e-10 2.26011163e-10 -6.64273466e-27 3.36028811e-34 -7.50023782e-51] energy per atom = -4.078010086899934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0