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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 15:17:09 -32.680569 0.185304 BFGS: 1 15:17:09 -32.681987 0.171955 BFGS: 2 15:17:09 -32.690659 0.003514 BFGS: 3 15:17:09 -32.690662 0.000062 BFGS: 4 15:17:09 -32.690662 0.000000 Minimization converged after 4 steps. Maximum force component: 2.340061219672239e-32 eV/Angstrom Maximum stress component: 8.216026801048721e-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 6.60453902e-37] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5563596948812535, -4.215647935109005e-32, -4.2695299289680625e-33], [-3.0659258914999985e-32, 4.5563596948812535, -2.4021139368051843e-20], [7.338244504317077e-33, -2.4021139368058382e-20, 4.5563596948812535]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.87204898e-32 -7.40208506e-53 1.40403673e-32] [ 1.87204898e-32 7.40208506e-53 -1.40403673e-32] [ 9.36024488e-33 9.36024488e-33 -4.93472337e-53] [-9.36024488e-33 -9.36024488e-33 4.93472337e-53] [-9.36024488e-33 2.34006122e-32 9.36024488e-33] [ 1.42385085e-64 -2.34006122e-32 -9.36024488e-33]] stress = [8.21602680e-10 8.21602680e-10 8.21602680e-10 6.10451265e-27 2.47384916e-35 5.00193254e-52] energy per atom = -4.086332808843845 =============================================== ==== 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 15:17:11 -20.605965 3.847652 BFGS: 1 15:17:11 -21.177937 3.779010 BFGS: 2 15:17:11 -21.739957 3.716446 BFGS: 3 15:17:11 -22.293560 3.667068 BFGS: 4 15:17:11 -22.840490 3.626534 BFGS: 5 15:17:11 -23.381903 3.593735 BFGS: 6 15:17:11 -23.919092 3.570557 BFGS: 7 15:17:11 -24.453691 3.559681 BFGS: 8 15:17:11 -24.987425 3.557900 BFGS: 9 15:17:11 -25.521443 3.562163 BFGS: 10 15:17:11 -26.055395 3.554683 BFGS: 11 15:17:11 -26.587091 3.531905 BFGS: 12 15:17:11 -27.114088 3.492133 BFGS: 13 15:17:11 -27.634027 3.438236 BFGS: 14 15:17:11 -28.144986 3.372806 BFGS: 15 15:17:11 -28.644940 3.288734 BFGS: 16 15:17:11 -29.130318 3.179094 BFGS: 17 15:17:11 -29.597641 3.047924 BFGS: 18 15:17:11 -30.043187 2.887514 BFGS: 19 15:17:11 -30.462547 2.700600 BFGS: 20 15:17:11 -30.852455 2.495393 BFGS: 21 15:17:11 -31.210358 2.273945 BFGS: 22 15:17:11 -31.533980 2.040501 BFGS: 23 15:17:11 -31.822572 1.807067 BFGS: 24 15:17:11 -32.075710 1.565166 BFGS: 25 15:17:11 -32.290900 1.299545 BFGS: 26 15:17:11 -32.464279 1.007410 BFGS: 27 15:17:11 -32.591535 0.684256 BFGS: 28 15:17:11 -32.668205 0.333561 BFGS: 29 15:17:11 -32.690550 0.024122 BFGS: 30 15:17:11 -32.690662 0.000698 BFGS: 31 15:17:11 -32.690662 0.000001 BFGS: 32 15:17:11 -32.690662 0.000000 Minimization converged after 32 steps. Maximum force component: 2.995278360477126e-31 eV/Angstrom Maximum stress component: 2.711787478155264e-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 1.35260959e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 6.76304796e-34] [5.00000000e-01 7.50000000e-01 2.70521918e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5563596938113475, -4.4748420331878146e-32, -6.671406228530481e-33], [-1.6928817894987152e-32, 4.5563596938113475, -3.6810252980574666e-17], [-9.008225087764628e-33, -3.681025298057466e-17, 4.5563596938113475]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.99527836e-31 9.36024488e-33 -7.56202330e-50] [-2.99527836e-31 -9.36024488e-33 7.56202330e-50] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.56436775e-64 -1.49763918e-31 1.20992373e-48] [-2.26538595e-64 -1.87204898e-32 1.49763918e-31] [-1.87204898e-32 1.87204898e-32 -2.99527836e-31]] stress = [-2.71178748e-12 -2.71178748e-12 -2.71178748e-12 1.49701910e-29 3.18684647e-60 -3.13858273e-60] energy per atom = -4.086332808843859 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0