element(s): ['Cr', 'Fe'] 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: ['6.5412'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 16:11:59 -97.439238 0.763320 BFGS: 1 16:11:59 -97.463974 0.748935 BFGS: 2 16:11:59 -97.571122 0.678469 BFGS: 3 16:11:59 -97.667155 0.600825 BFGS: 4 16:11:59 -97.751032 0.516446 BFGS: 5 16:11:59 -97.821771 0.425733 BFGS: 6 16:11:59 -97.878458 0.329162 BFGS: 7 16:11:59 -97.920252 0.227250 BFGS: 8 16:11:59 -97.946387 0.120441 BFGS: 9 16:12:00 -97.956157 0.009119 BFGS: 10 16:12:00 -97.956212 0.000196 BFGS: 11 16:12:00 -97.956212 0.000000 BFGS: 12 16:12:00 -97.956212 0.000000 Minimization converged after 12 steps. Maximum force component: 1.9138092073509631e-31 eV/Angstrom Maximum stress component: 8.31320790994599e-13 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] 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. 1. ] [1. 0. 0.5 ] [1. 0.5 1. ] [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([[6.654284956582656, 1.7933097246077177e-33, -3.2412330205022614e-33], [-5.569963669844521e-33, 6.654284956582656, 9.774396198121119e-18], [-9.217531067192267e-35, 9.77439619812113e-18, 6.654284956582656]]) forces = [[ 1.09360526e-31 5.46802631e-32 1.09360526e-31] [-8.20203946e-32 8.03191566e-50 5.46802631e-32] [-1.09360526e-31 -9.56904604e-32 -1.36700658e-32] [-5.46802631e-32 8.20203946e-32 -5.46802631e-32] [ 4.10101973e-32 1.36700658e-32 -5.46802631e-32] [ 3.78716141e-67 -4.01595783e-50 -2.73401315e-32] [ 8.20203946e-32 -4.01595783e-50 -2.73401315e-32] [ 9.56904604e-32 5.46802631e-32 5.46802631e-32] [ 1.91380921e-31 5.46802631e-32 -2.73401315e-32] [-2.73401315e-32 -2.73401315e-32 -2.73401315e-32] [-5.46802631e-32 -1.23030592e-31 5.46802631e-32] [-5.46802631e-32 -1.36700658e-31 -8.20203946e-32] [ 1.09360526e-31 5.46802631e-32 5.46802631e-32] [-5.46802631e-32 -5.46802631e-32 1.36700658e-32] [ 1.64040789e-31 2.73401315e-32 1.09360526e-31] [ 1.09360526e-31 5.46802631e-32 8.20203946e-32] [ 1.02525493e-32 8.54379110e-33 5.55346422e-33] [-6.83503288e-33 3.41751644e-33 8.54379110e-34] [ 1.02525493e-32 6.83503288e-33 1.70875822e-33] [ 1.70875822e-33 -9.82535977e-33 1.70875822e-33] [-4.91267988e-33 4.27189555e-33 -2.05050987e-32] [-3.41751644e-33 -1.11069284e-32 6.40784333e-33] [-1.02525493e-32 -5.12627466e-33 -2.05050987e-32] [-9.82535977e-33 -1.53788240e-32 5.12627466e-33]] stress = [-8.31320791e-13 -8.31320791e-13 -8.31320791e-13 -5.10619957e-29 3.19870642e-62 -1.21424953e-61] energy per atom = -4.081508843046471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0