element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 16:43:54 -95.605877 4.542054 BFGS: 1 16:43:55 -96.595650 2.478920 BFGS: 2 16:43:55 -96.959035 1.133254 BFGS: 3 16:43:55 -97.019030 1.080347 BFGS: 4 16:43:56 -97.170662 0.937267 BFGS: 5 16:43:56 -97.301143 0.797977 BFGS: 6 16:43:56 -97.410970 0.662386 BFGS: 7 16:43:56 -97.500684 0.530416 BFGS: 8 16:43:56 -97.570819 0.401996 BFGS: 9 16:43:57 -97.621899 0.277056 BFGS: 10 16:43:57 -97.654435 0.155528 BFGS: 11 16:43:57 -97.668929 0.037351 BFGS: 12 16:43:57 -97.669836 0.000741 BFGS: 13 16:43:57 -97.669836 0.000126 BFGS: 14 16:43:58 -97.669836 0.000023 BFGS: 15 16:43:58 -97.669836 0.000000 BFGS: 16 16:43:59 -97.669836 0.000000 Minimization converged after 16 steps. Maximum force component: 6.590864299796118e-10 eV/Angstrom Maximum stress component: 1.733560021032338e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16670445 0.16670445 0.16670445] [0.83329555 0.83329555 0.16670445] [0.83329555 0.16670445 0.83329555] [0.16670445 0.83329555 0.83329555] [0.16670445 0.16670445 0.83329555] [0.83329555 0.83329555 0.83329555] [0.16670445 0.83329555 0.16670445] [0.83329555 0.16670445 0.16670445] [0.66670445 0.66670445 0.66670445] [0.33329555 0.33329555 0.66670445] [0.33329555 0.66670445 0.33329555] [0.66670445 0.33329555 0.33329555] [0.66670445 0.66670445 0.33329555] [0.33329555 0.33329555 0.33329555] [0.66670445 0.33329555 0.66670445] [0.33329555 0.66670445 0.66670445]] cellpar = Cell([[5.017318142237955, 5.839976329501255e-33, 1.725479848301752e-32], [8.507118062863234e-33, 5.017318142237955, -8.639775439451853e-19], [-1.7741490052710847e-33, -8.639775439451556e-19, 5.017318142237955]]) forces = [[-6.5908643e-10 -6.5908643e-10 -6.5908643e-10] [ 6.5908643e-10 6.5908643e-10 -6.5908643e-10] [ 6.5908643e-10 -6.5908643e-10 6.5908643e-10] [-6.5908643e-10 6.5908643e-10 6.5908643e-10] [-6.5908643e-10 -6.5908643e-10 6.5908643e-10] [ 6.5908643e-10 6.5908643e-10 6.5908643e-10] [-6.5908643e-10 6.5908643e-10 -6.5908643e-10] [ 6.5908643e-10 -6.5908643e-10 -6.5908643e-10] [-6.5908643e-10 -6.5908643e-10 -6.5908643e-10] [ 6.5908643e-10 6.5908643e-10 -6.5908643e-10] [ 6.5908643e-10 -6.5908643e-10 6.5908643e-10] [-6.5908643e-10 6.5908643e-10 6.5908643e-10] [-6.5908643e-10 -6.5908643e-10 6.5908643e-10] [ 6.5908643e-10 6.5908643e-10 6.5908643e-10] [-6.5908643e-10 6.5908643e-10 -6.5908643e-10] [ 6.5908643e-10 -6.5908643e-10 -6.5908643e-10]] stress = [ 1.73356002e-10 1.73356002e-10 1.73356002e-10 -6.08493550e-26 1.63213442e-33 -2.43641147e-49] energy per atom = -6.104364762219295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0