element(s): ['Pd', '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: ['4.8451'] model name: MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.8451, 0, 0], [0, 4.8451, 0], [0, 0, 4.8451]] ========================================= Step Time Energy fmax BFGS: 0 16:49:15 -42.825684 0.128743 BFGS: 1 16:49:15 -42.826360 0.116014 BFGS: 2 16:49:15 -42.829304 0.001583 BFGS: 3 16:49:15 -42.829305 0.000020 BFGS: 4 16:49:15 -42.829305 0.000000 Minimization converged after 4 steps. Maximum force component: 1.247105792888368e-32 eV/Angstrom Maximum stress component: 2.4117143057697297e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 7.74544635e-38 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 9.68180794e-38] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.856507618006144, 3.3841640440429204e-33, 1.58039711258941e-33], [-1.6916515255450474e-33, 4.856507618006144, -1.9859616021750074e-21], [-4.057885330107119e-33, -1.9859616021724702e-21, 4.856507618006144]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.48263476e-33 9.97684634e-33 -4.98842317e-33] [-9.97684634e-33 -2.03990556e-54 4.98842317e-33] [-1.24710579e-32 -4.07981111e-54 9.97684634e-33] [ 4.98842317e-33 -4.98842317e-33 2.03990556e-54] [ 9.97684634e-33 -9.97684634e-33 -4.98842317e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.41171431e-10 -2.41171431e-10 -2.41171431e-10 2.58353480e-26 2.61301748e-34 -6.77564790e-50] energy per atom = -5.353663122905101 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0