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 14:25:56 -32.680569 0.1853 BFGS: 1 14:25:56 -32.681987 0.1720 BFGS: 2 14:25:56 -32.690659 0.0035 BFGS: 3 14:25:56 -32.690662 0.0001 BFGS: 4 14:25:56 -32.690662 0.0000 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 14:25:58 -20.605965 3.8477 BFGS: 1 14:25:58 -21.177937 3.7790 BFGS: 2 14:25:58 -21.739957 3.7164 BFGS: 3 14:25:58 -22.293560 3.6671 BFGS: 4 14:25:58 -22.840490 3.6265 BFGS: 5 14:25:58 -23.381903 3.5937 BFGS: 6 14:25:58 -23.919092 3.5706 BFGS: 7 14:25:58 -24.453691 3.5597 BFGS: 8 14:25:58 -24.987425 3.5579 BFGS: 9 14:25:58 -25.521443 3.5622 BFGS: 10 14:25:58 -26.055395 3.5547 BFGS: 11 14:25:58 -26.587091 3.5319 BFGS: 12 14:25:58 -27.114088 3.4921 BFGS: 13 14:25:58 -27.634027 3.4382 BFGS: 14 14:25:58 -28.144986 3.3728 BFGS: 15 14:25:58 -28.644940 3.2887 BFGS: 16 14:25:58 -29.130318 3.1791 BFGS: 17 14:25:58 -29.597641 3.0479 BFGS: 18 14:25:58 -30.043187 2.8875 BFGS: 19 14:25:58 -30.462547 2.7006 BFGS: 20 14:25:58 -30.852455 2.4954 BFGS: 21 14:25:58 -31.210358 2.2739 BFGS: 22 14:25:58 -31.533980 2.0405 BFGS: 23 14:25:58 -31.822572 1.8071 BFGS: 24 14:25:58 -32.075710 1.5652 BFGS: 25 14:25:58 -32.290900 1.2995 BFGS: 26 14:25:58 -32.464279 1.0074 BFGS: 27 14:25:58 -32.591535 0.6843 BFGS: 28 14:25:58 -32.668205 0.3336 BFGS: 29 14:25:58 -32.690550 0.0241 BFGS: 30 14:25:58 -32.690662 0.0007 BFGS: 31 14:25:58 -32.690662 0.0000 BFGS: 32 14:25:58 -32.690662 0.0000 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