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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 10:27:13 -17.199353 1.558072 BFGS: 1 10:27:13 -17.297131 1.368488 BFGS: 2 10:27:13 -17.467637 0.895285 BFGS: 3 10:27:13 -17.565412 0.407745 BFGS: 4 10:27:13 -17.590664 0.005636 BFGS: 5 10:27:13 -17.590669 0.000005 BFGS: 6 10:27:13 -17.590669 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.295928473436873e-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([[3.5552798137442707, 1.1133819753824725e-32, 5.092794527821282e-34], [1.0693864841649469e-32, 3.5552798137442707, -5.719332088017324e-18], [6.780971817671041e-33, -5.719332088017329e-18, 3.5552798137442707]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.29592847e-11 8.29592847e-11 8.29592847e-11 -2.22538197e-26 -1.01578467e-35 1.42274522e-51] energy per atom = -4.3976672343400764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0