element(s): ['Co', 'Fe'] 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: ['3.7068'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7068, 0, 0], [0, 3.7068, 0], [0, 0, 3.7068]] ========================================= Step Time Energy fmax BFGS: 0 09:22:53 -17.199353 1.558072 BFGS: 1 09:22:53 -17.297131 1.368488 BFGS: 2 09:22:53 -17.467637 0.895285 BFGS: 3 09:22:53 -17.565412 0.407745 BFGS: 4 09:22:53 -17.590664 0.005636 BFGS: 5 09:22:53 -17.590669 0.000005 BFGS: 6 09:22:53 -17.590669 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.295961712251378e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.33367846e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.5552798137458708, -2.1102828772331462e-32, -1.997435956248142e-32], [6.355906140942362e-33, 3.5552798137458708, -2.3308305795879244e-17], [-3.715574072094861e-33, -2.3308305795879234e-17, 3.555279813745871]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.29596171e-11 8.29596171e-11 8.29596171e-11 -4.86483168e-27 -8.12627733e-35 3.49792021e-51] energy per atom = -4.397667234340112 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0