element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 17:43:16 -32.680569 0.185304 BFGS: 1 17:43:16 -32.681987 0.171955 BFGS: 2 17:43:16 -32.690659 0.003514 BFGS: 3 17:43:16 -32.690662 0.000062 BFGS: 4 17:43:16 -32.690662 0.000000 Minimization converged after 4 steps. Maximum force component: 7.488195902953121e-32 eV/Angstrom Maximum stress component: 8.216022935664767e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 3.30226951e-37] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5563596948824445, -2.7048973565162302e-33, 1.6771324767848806e-33], [-1.352240653385966e-33, 4.5563596948824445, -1.1787746719367895e-20], [4.272341291134929e-33, -1.1787746719368203e-20, 4.5563596948824445]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.74409795e-32 -3.63237990e-53 1.40403673e-32] [ 7.48819590e-32 1.21079330e-53 -4.68012244e-33] [ 1.87204898e-32 -1.11134780e-65 6.89075127e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.68012244e-33 9.36024488e-33 -2.42158660e-53] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 8.21602294e-10 8.21602294e-10 8.21602294e-10 2.21679635e-25 -3.42696403e-58 1.05619252e-58] energy per atom = -4.086332808844872 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 17:43:19 -20.605965 3.847652 BFGS: 1 17:43:19 -21.177937 3.779010 BFGS: 2 17:43:19 -21.739957 3.716446 BFGS: 3 17:43:19 -22.293560 3.667068 BFGS: 4 17:43:19 -22.840490 3.626534 BFGS: 5 17:43:19 -23.381903 3.593735 BFGS: 6 17:43:19 -23.919092 3.570557 BFGS: 7 17:43:19 -24.453691 3.559681 BFGS: 8 17:43:19 -24.987425 3.557900 BFGS: 9 17:43:19 -25.521443 3.562163 BFGS: 10 17:43:19 -26.055395 3.554683 BFGS: 11 17:43:19 -26.587091 3.531905 BFGS: 12 17:43:19 -27.114088 3.492133 BFGS: 13 17:43:19 -27.634027 3.438236 BFGS: 14 17:43:19 -28.144986 3.372806 BFGS: 15 17:43:19 -28.644940 3.288734 BFGS: 16 17:43:19 -29.130318 3.179094 BFGS: 17 17:43:19 -29.597641 3.047924 BFGS: 18 17:43:19 -30.043187 2.887514 BFGS: 19 17:43:19 -30.462547 2.700600 BFGS: 20 17:43:19 -30.852455 2.495393 BFGS: 21 17:43:19 -31.210358 2.273945 BFGS: 22 17:43:19 -31.533980 2.040501 BFGS: 23 17:43:19 -31.822572 1.807067 BFGS: 24 17:43:19 -32.075710 1.565166 BFGS: 25 17:43:19 -32.290900 1.299545 BFGS: 26 17:43:19 -32.464279 1.007410 BFGS: 27 17:43:20 -32.591535 0.684256 BFGS: 28 17:43:20 -32.668205 0.333561 BFGS: 29 17:43:20 -32.690550 0.024122 BFGS: 30 17:43:20 -32.690662 0.000698 BFGS: 31 17:43:20 -32.690662 0.000001 BFGS: 32 17:43:20 -32.690662 0.000000 Minimization converged after 32 steps. Maximum force component: 1.497639180238955e-31 eV/Angstrom Maximum stress component: 2.7115149846879273e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.11345249e-35] [5.00000000e-01 7.50000000e-01 5.91766696e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5563596938125395, 3.390880419017216e-32, -1.1825125303449147e-32], [5.080680368563283e-32, 4.5563596938125395, -2.6343335684616562e-18], [7.443938054332173e-33, -2.634333568461671e-18, 4.5563596938125395]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.49763918e-31 -1.35294451e-51 2.34006122e-33] [-3.82306752e-66 1.35294451e-51 -2.34006122e-33] [ 2.34006122e-33 -1.49763918e-31 8.65884485e-50] [-1.17003061e-33 7.48819590e-32 -4.32942242e-50] [-2.18582896e-64 2.34006122e-33 -1.49763918e-31] [-2.60934252e-65 -2.34006122e-33 1.35294451e-51]] stress = [-2.71151498e-12 -2.71151498e-12 -2.71151498e-12 3.41904006e-29 -6.18462289e-36 1.65948992e-53] energy per atom = -4.086332808844871 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0