element(s): ['Al', 'Co', 'Cr'] AFLOW prototype label: AB2C_cF16_225_a_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8556'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.8556, 0, 0], [0, 5.8556, 0], [0, 0, 5.8556]] ========================================= Step Time Energy fmax BFGS: 0 14:09:31 -65.796755 0.7333 BFGS: 1 14:09:31 -65.819459 0.7115 BFGS: 2 14:09:31 -65.917884 0.5985 BFGS: 3 14:09:31 -65.998300 0.4717 BFGS: 4 14:09:32 -66.058978 0.3362 BFGS: 5 14:09:32 -66.098897 0.1953 BFGS: 6 14:09:32 -66.117348 0.0501 BFGS: 7 14:09:32 -66.118630 0.0005 BFGS: 8 14:09:32 -66.118630 0.0000 BFGS: 9 14:09:32 -66.118630 0.0000 Minimization converged after 9 steps. Maximum force component: 1.1993217338550327e-30 eV/Angstrom Maximum stress component: 1.165853667068997e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.29715484e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.95717583329212, 8.208464501124928e-33, 1.4483861237055057e-33], [1.376907159047999e-32, 5.95717583329212, 1.4980208799046744e-17], [3.963723580006343e-33, 1.4980208799046747e-17, 5.95717583329212]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.05949422e-31 -5.01757052e-31 -5.17819397e-31] [ 1.75538481e-31 7.18981141e-31 -1.06317424e-30] [-3.77847536e-31 -5.50708959e-31 1.65212688e-31] [ 1.65212688e-31 6.37904545e-31 6.18017832e-31] [-1.59093699e-31 -6.54731763e-31 1.19932173e-30] [ 4.69249926e-31 3.10538663e-31 1.15648881e-30] [ 3.42663353e-31 5.49179212e-31 -4.13222938e-31] [-1.93513009e-31 -5.87422890e-31 -4.87415673e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.16585367e-12 -1.16585367e-12 -1.16585367e-12 -3.35160924e-29 2.60495896e-34 -6.05233312e-51] energy per atom = -4.132414398654323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0