element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 16:30:54 -58.685174 0.985162 BFGS: 1 16:30:54 -58.725396 0.920193 BFGS: 2 16:30:54 -58.846216 0.691214 BFGS: 3 16:30:54 -58.932896 0.464946 BFGS: 4 16:30:54 -58.985826 0.241190 BFGS: 5 16:30:54 -59.005369 0.019752 BFGS: 6 16:30:54 -59.005502 0.000106 BFGS: 7 16:30:54 -59.005502 0.000000 BFGS: 8 16:30:54 -59.005502 0.000000 Minimization converged after 8 steps. Maximum force component: 8.856446414226876e-31 eV/Angstrom Maximum stress component: 1.1511936556325315e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[4.236974713854937, -2.665295445482907e-32, -9.079548028169124e-36], [2.494067391301806e-32, 4.236974713854937, -1.1976283930209109e-17], [4.908610825002955e-33, -1.1976283930209108e-17, 4.236974713854937]]) forces = [[-4.17797964e-31 2.48067541e-31 2.78531976e-31] [ 6.96329939e-32 -3.48164970e-32 1.74082485e-31] [-3.39460845e-31 1.74082485e-31 -3.48164970e-32] [ 7.74037047e-65 -3.48164970e-32 2.43715479e-31] [-8.85644641e-31 -7.65962933e-31 1.39265988e-31] [-2.55683650e-31 -6.96329939e-32 6.96329939e-32] [-4.52614460e-31 1.26209801e-31 -6.96329939e-32] [ 2.08898982e-31 -4.17797964e-31 -7.39850560e-31]] stress = [-1.15119366e-14 -1.15119366e-14 -1.15119366e-14 3.46509546e-30 1.03706382e-34 -1.81706679e-50] energy per atom = -7.375687694255816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0