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 15:17:10 -32.680569 0.185304 BFGS: 1 15:17:10 -32.681987 0.171955 BFGS: 2 15:17:10 -32.690659 0.003514 BFGS: 3 15:17:10 -32.690662 0.000062 BFGS: 4 15:17:10 -32.690662 0.000000 Minimization converged after 4 steps. Maximum force component: 3.7440979514765606e-32 eV/Angstrom Maximum stress component: 8.216022935664771e-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] [9.38561444e-51 5.00000000e-01 2.50000000e-01] [9.38561444e-51 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5563596948824445, -2.704897509361526e-33, 3.4776381494222375e-34], [4.512360669279303e-34, 4.5563596948824445, -1.1787746719366992e-20], [2.3929268087870418e-33, -1.1787746719370006e-20, 4.5563596948824445]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.51980372e-66 -1.87204898e-32 1.40403673e-32] [ 8.30076069e-66 9.36024488e-33 1.40403673e-32] [ 1.87204898e-32 3.74409795e-32 -1.87204898e-32] [-3.70794263e-66 -3.74409795e-32 9.68634640e-53] [-1.40403673e-32 1.40403673e-32 1.87204898e-32] [-1.02951929e-65 -4.68012244e-33 -1.87204898e-32]] stress = [ 8.21602294e-10 8.21602294e-10 8.21602294e-10 -3.90963576e-25 -2.62638968e-58 -9.65646612e-60] 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 15:17:12 -20.605965 3.847652 BFGS: 1 15:17:12 -21.177937 3.779010 BFGS: 2 15:17:12 -21.739957 3.716446 BFGS: 3 15:17:12 -22.293560 3.667068 BFGS: 4 15:17:12 -22.840490 3.626534 BFGS: 5 15:17:12 -23.381903 3.593735 BFGS: 6 15:17:12 -23.919092 3.570557 BFGS: 7 15:17:12 -24.453691 3.559681 BFGS: 8 15:17:12 -24.987425 3.557900 BFGS: 9 15:17:12 -25.521443 3.562163 BFGS: 10 15:17:12 -26.055395 3.554683 BFGS: 11 15:17:12 -26.587091 3.531905 BFGS: 12 15:17:12 -27.114088 3.492133 BFGS: 13 15:17:12 -27.634027 3.438236 BFGS: 14 15:17:12 -28.144986 3.372806 BFGS: 15 15:17:12 -28.644940 3.288734 BFGS: 16 15:17:12 -29.130318 3.179094 BFGS: 17 15:17:12 -29.597641 3.047924 BFGS: 18 15:17:12 -30.043187 2.887514 BFGS: 19 15:17:12 -30.462547 2.700600 BFGS: 20 15:17:12 -30.852455 2.495393 BFGS: 21 15:17:12 -31.210358 2.273945 BFGS: 22 15:17:12 -31.533980 2.040501 BFGS: 23 15:17:12 -31.822572 1.807067 BFGS: 24 15:17:12 -32.075710 1.565166 BFGS: 25 15:17:12 -32.290900 1.299545 BFGS: 26 15:17:12 -32.464279 1.007410 BFGS: 27 15:17:12 -32.591535 0.684256 BFGS: 28 15:17:12 -32.668205 0.333561 BFGS: 29 15:17:12 -32.690550 0.024122 BFGS: 30 15:17:12 -32.690662 0.000698 BFGS: 31 15:17:12 -32.690662 0.000001 BFGS: 32 15:17:12 -32.690662 0.000000 Minimization converged after 32 steps. Maximum force component: 1.497639180238955e-31 eV/Angstrom Maximum stress component: 2.711597534754197e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.5563596938125395, 2.979043887588691e-32, -6.4279650839842115e-34], [3.858519930113878e-32, 4.5563596938125395, 4.455984356706689e-18], [-2.1430477215744185e-32, 4.4559843567066936e-18, 4.5563596938125395]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.48819590e-32 -4.89594012e-64 1.05641049e-65] [ 7.48819590e-32 4.89594012e-64 -1.05641049e-65] [-1.26826480e-63 -1.49763918e-31 -1.46464661e-49] [ 1.26826480e-63 1.49763918e-31 1.46464661e-49] [ 3.52201368e-64 -7.32323303e-50 -7.48819590e-32] [-3.52201368e-64 7.32323303e-50 7.48819590e-32]] stress = [-2.71159753e-12 -2.71159753e-12 -2.71159753e-12 -8.68032465e-29 8.93090216e-60 -8.47693675e-60] 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