element(s): ['Ca', 'Cd'] 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: ['3.839'] model name: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Cd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.839, 0, 0], [0, 3.839, 0], [0, 0, 3.839]] ========================================= Step Time Energy fmax BFGS: 0 11:23:03 -3.143818 0.341401 BFGS: 1 11:23:03 -3.148673 0.321526 BFGS: 2 11:23:03 -3.170085 0.098774 BFGS: 3 11:23:03 -3.171161 0.034118 BFGS: 4 11:23:03 -3.171326 0.002041 BFGS: 5 11:23:03 -3.171327 0.000045 BFGS: 6 11:23:03 -3.171327 0.000000 BFGS: 7 11:23:03 -3.171327 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5655149293137618e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Cd'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.927932975601265, 1.1503071462938827e-32, 3.21760455782299e-33], [5.235091340215113e-33, 3.927932975601265, -1.1574494449843384e-18], [-5.527766681922519e-33, -1.1574494449843334e-18, 3.927932975601265]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.56551493e-11 -1.56551493e-11 -1.56551493e-11 8.32792712e-28 5.77597334e-60 -2.04480415e-61] energy per atom = -1.564426008971669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0