element(s): ['Co', 'Ni'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6559'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6559, 0, 0], [0, 3.6559, 0], [0, 0, 3.6559]] ========================================= Step Time Energy fmax BFGS: 0 10:27:10 -17.405266 1.387482 BFGS: 1 10:27:13 -17.482449 1.204602 BFGS: 2 10:27:13 -17.623327 0.656212 BFGS: 3 10:27:13 -17.676654 0.057138 BFGS: 4 10:27:13 -17.677079 0.002362 BFGS: 5 10:27:13 -17.677080 0.000021 BFGS: 6 10:27:13 -17.677080 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.422256964736976e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [0.00000000e+00 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.541838220052307, -2.4549279805068677e-32, -3.891355492675358e-33], [-1.7073238274247114e-32, 3.541838220052307, -4.707723594482031e-18], [8.145954792422539e-33, -4.707723594482042e-18, 3.541838220052307]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [6.42225696e-10 6.42225696e-10 6.42225696e-10 2.62670471e-26 3.59581291e-58 5.97481467e-58] energy per atom = -4.419269875103858 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0