element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_216_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: ['4.3792'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.3792, 0, 0], [0, 4.3792, 0], [0, 0, 4.3792]] ========================================= Step Time Energy fmax BFGS: 0 20:05:07 -51.450284 0.180521 BFGS: 1 20:05:08 -51.451632 0.167698 BFGS: 2 20:05:08 -51.459997 0.003405 BFGS: 3 20:05:08 -51.460000 0.000062 BFGS: 4 20:05:08 -51.460000 0.000000 BFGS: 5 20:05:08 -51.460000 0.000000 Minimization converged after 5 steps. Maximum force component: 2.0420172271262463e-30 eV/Angstrom Maximum stress component: 1.4729472161259686e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[1.93817141e-39 0.00000000e+00 0.00000000e+00] [1.44979616e-39 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.3596873492934245, -2.939628095547912e-35, 1.6585477432991919e-35], [-8.245377324215733e-34, 4.3596873492934245, 1.0759008994216363e-22], [-5.906757206168161e-35, 1.0759008994266428e-22, 4.3596873492934245]]) forces = [[-9.70752049e-67 1.76820033e-54 7.16497273e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.70752049e-67 1.76820033e-54 7.16497273e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.14639564e-30 -4.29898364e-31 1.79124318e-30] [-2.04201723e-30 4.47810795e-31 1.18222050e-30] [-5.91110250e-31 -1.00309618e-30 -2.00619236e-30] [-1.86289291e-30 1.32551995e-30 5.73197818e-31]] stress = [-1.47294722e-14 -1.47294722e-14 -1.47294722e-14 -1.76817855e-31 2.89444561e-66 5.13994616e-64] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0