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 14:25:57 -32.680569 0.1853 BFGS: 1 14:25:57 -32.681987 0.1720 BFGS: 2 14:25:57 -32.690659 0.0035 BFGS: 3 14:25:57 -32.690662 0.0001 BFGS: 4 14:25:57 -32.690662 0.0000 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 14:25:59 -20.605965 3.8477 BFGS: 1 14:25:59 -21.177937 3.7790 BFGS: 2 14:25:59 -21.739957 3.7164 BFGS: 3 14:25:59 -22.293560 3.6671 BFGS: 4 14:25:59 -22.840490 3.6265 BFGS: 5 14:25:59 -23.381903 3.5937 BFGS: 6 14:25:59 -23.919092 3.5706 BFGS: 7 14:25:59 -24.453691 3.5597 BFGS: 8 14:25:59 -24.987425 3.5579 BFGS: 9 14:25:59 -25.521443 3.5622 BFGS: 10 14:25:59 -26.055395 3.5547 BFGS: 11 14:25:59 -26.587091 3.5319 BFGS: 12 14:25:59 -27.114088 3.4921 BFGS: 13 14:25:59 -27.634027 3.4382 BFGS: 14 14:25:59 -28.144986 3.3728 BFGS: 15 14:25:59 -28.644940 3.2887 BFGS: 16 14:25:59 -29.130318 3.1791 BFGS: 17 14:25:59 -29.597641 3.0479 BFGS: 18 14:25:59 -30.043187 2.8875 BFGS: 19 14:25:59 -30.462547 2.7006 BFGS: 20 14:25:59 -30.852455 2.4954 BFGS: 21 14:25:59 -31.210358 2.2739 BFGS: 22 14:25:59 -31.533980 2.0405 BFGS: 23 14:25:59 -31.822572 1.8071 BFGS: 24 14:25:59 -32.075710 1.5652 BFGS: 25 14:25:59 -32.290900 1.2995 BFGS: 26 14:25:59 -32.464279 1.0074 BFGS: 27 14:25:59 -32.591535 0.6843 BFGS: 28 14:25:59 -32.668205 0.3336 BFGS: 29 14:25:59 -32.690550 0.0241 BFGS: 30 14:25:59 -32.690662 0.0007 BFGS: 31 14:25:59 -32.690662 0.0000 BFGS: 32 14:25:59 -32.690662 0.0000 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