element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_225_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: ['4.058'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 14:22:01 -43.796222 3.4296 BFGS: 1 14:22:01 -44.269803 3.0179 BFGS: 2 14:22:01 -44.692288 2.6187 BFGS: 3 14:22:01 -45.056422 2.2397 BFGS: 4 14:22:02 -45.365182 1.8802 BFGS: 5 14:22:02 -45.621424 1.5394 BFGS: 6 14:22:02 -45.827883 1.2163 BFGS: 7 14:22:02 -45.987181 0.9104 BFGS: 8 14:22:02 -46.101829 0.6209 BFGS: 9 14:22:02 -46.174234 0.3471 BFGS: 10 14:22:02 -46.206700 0.0883 BFGS: 11 14:22:02 -46.209035 0.0033 BFGS: 12 14:22:02 -46.209039 0.0000 BFGS: 13 14:22:02 -46.209039 0.0000 BFGS: 14 14:22:02 -46.209039 0.0000 Minimization converged after 14 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.6841635302985245e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.33741838e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 8.91612256e-35] [0.00000000e+00 2.67483677e-34 5.00000000e-01]] cellpar = Cell([[4.320106482862809, 1.3735869109617314e-32, -1.0670323232124655e-32], [1.3961037504840307e-32, 4.320106482862809, -1.834073264243596e-18], [3.982780639372226e-34, -1.8340732642436194e-18, 4.320106482862809]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.68416353e-15 -5.68416353e-15 -5.68416353e-15 1.88493011e-30 1.88112822e-37 -6.96907652e-53] energy per atom = -5.776129835449684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0