element(s): ['Co', '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: ['2.961'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.961, 0, 0], [0, 2.961, 0], [0, 0, 2.961]] ========================================= Step Time Energy fmax BFGS: 0 11:27:07 -9.772963 1.431294 BFGS: 1 11:27:07 -9.852568 1.158975 BFGS: 2 11:27:07 -9.968446 0.350236 BFGS: 3 11:27:07 -9.977769 0.070906 BFGS: 4 11:27:07 -9.978138 0.003269 BFGS: 5 11:27:07 -9.978139 0.000029 BFGS: 6 11:27:07 -9.978139 0.000000 BFGS: 7 11:27:07 -9.978139 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.020762253741541e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8298030467114015, -4.5513370735535114e-33, -7.370440303697569e-33], [-7.373977760388326e-34, 2.8298030467114015, -6.414511473698791e-19], [-1.317582302989347e-32, -6.414511473698652e-19, 2.8298030467114015]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.02076225e-15 4.02076225e-15 4.02076225e-15 3.60892718e-30 -1.60338127e-34 -9.89417557e-50] energy per atom = -4.9890692769315175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0