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 19:07:01 -17.199353 1.5581 BFGS: 1 19:07:01 -17.297131 1.3685 BFGS: 2 19:07:01 -17.467637 0.8953 BFGS: 3 19:07:01 -17.565412 0.4077 BFGS: 4 19:07:01 -17.590664 0.0056 BFGS: 5 19:07:01 -17.590669 0.0000 BFGS: 6 19:07:01 -17.590669 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.295983483733666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe'] basis = [[0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] [0. 0. 0. ]] cellpar = Cell([[3.555279813745871, -4.386480232239037e-33, 1.7161079846614177e-33], [-1.1847066691810089e-32, 3.555279813745871, -9.381209831576681e-18], [-7.198873506072157e-34, -9.381209831576683e-18, 3.5552798137458717]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.29598348e-11 8.29598348e-11 8.29598348e-11 -1.57083571e-27 2.66643475e-35 -8.97330849e-52] 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