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 01:13:28 -17.199353 1.5581 BFGS: 1 01:13:28 -17.297131 1.3685 BFGS: 2 01:13:28 -17.467637 0.8953 BFGS: 3 01:13:28 -17.565412 0.4077 BFGS: 4 01:13:28 -17.590664 0.0056 BFGS: 5 01:13:28 -17.590669 0.0000 BFGS: 6 01:13:28 -17.590669 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.295975598659558e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe'] basis = [[9.62269922e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.555279813744271, -1.4280528875159575e-32, 9.235904924771743e-33], [2.3049868273159817e-33, 3.555279813744271, -6.6081617768870265e-18], [4.174146024009067e-33, -6.608161776887029e-18, 3.555279813744271]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.29597560e-11 8.29597560e-11 8.29597560e-11 2.02907783e-26 -1.01578467e-35 -1.14856781e-51] energy per atom = -4.397667234340071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0