element(s): ['Co', 'V'] AFLOW prototype label: AB3_cP8_223_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6652'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.6652, 0, 0], [0, 4.6652, 0], [0, 0, 4.6652]] ========================================= Step Time Energy fmax BFGS: 0 12:27:01 -41.625019 0.237323 BFGS: 1 12:27:01 -41.627346 0.220208 BFGS: 2 12:27:01 -41.642024 0.005935 BFGS: 3 12:27:01 -41.642035 0.000155 BFGS: 4 12:27:01 -41.642035 0.000000 BFGS: 5 12:27:01 -41.642035 0.000000 Minimization converged after 5 steps. Maximum force component: 1.928328902555407e-32 eV/Angstrom Maximum stress component: 1.6675670217917002e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.693338798262665, -7.003311088856725e-33, -2.0863081296429274e-32], [-1.750542871012436e-33, 4.693338798262665, -7.58380006892859e-20], [3.5603475685948017e-34, -7.583800068931215e-20, 4.693338798262665]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.67903876e-66 3.76626739e-33 -3.61561669e-33] [ 7.60894176e-69 1.20520556e-33 6.02602782e-33] [-6.02602782e-33 -1.92832890e-32 3.61561669e-33] [-2.41041113e-33 1.92832890e-32 6.02602782e-34] [ 2.41041113e-33 -4.82082226e-33 -9.64164451e-33] [-1.20520556e-33 4.82082226e-33 9.64164451e-33]] stress = [-1.66756702e-13 -1.66756702e-13 -1.66756702e-13 9.67523358e-29 -1.63208753e-34 4.23740087e-50] energy per atom = -5.205254403347174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0