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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 19:06:52 -17.405266 1.3875 BFGS: 1 19:06:52 -17.482449 1.2046 BFGS: 2 19:06:52 -17.623327 0.6562 BFGS: 3 19:06:52 -17.676654 0.0571 BFGS: 4 19:06:52 -17.677079 0.0024 BFGS: 5 19:06:52 -17.677080 0.0000 BFGS: 6 19:06:52 -17.677080 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.422263283999199e-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] [3.21716594e-65 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.5418382200506127, 3.439798856002868e-33, 9.201547146820048e-33], [-5.602329340352446e-33, 3.5418382200506127, 1.1269816369145425e-17], [6.316693304461849e-34, 1.1269816369145428e-17, 3.5418382200506127]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.42226328e-10 6.42226328e-10 6.42226328e-10 1.49326053e-25 -5.11754642e-36 -4.93744390e-52] energy per atom = -4.419269875103714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0