element(s): ['Fe', 'V'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9423'] model name: EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.9423, 0, 0], [0, 2.9423, 0], [0, 0, 2.9423]] ========================================= Step Time Energy fmax BFGS: 0 11:31:05 -9.900793 0.882768 BFGS: 1 11:31:05 -9.922128 0.247224 BFGS: 2 11:31:05 -9.924001 0.008311 BFGS: 3 11:31:05 -9.924003 0.000100 BFGS: 4 11:31:05 -9.924003 0.000000 BFGS: 5 11:31:05 -9.924003 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.590778874186064e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.9683236292026565, 3.359158993951244e-33, -6.917879474152834e-35], [5.895624580459856e-33, 2.9683236292026565, 1.6097451770069732e-18], [-6.869873976613372e-34, 1.6097451770069734e-18, 2.9683236292026565]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.59077887e-13 -3.59077887e-13 -3.59077887e-13 -6.40171113e-30 -8.36673788e-62 -1.13950875e-61] energy per atom = -4.962001358697282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0