element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 15:36:03 -105.268255 1.696906 BFGS: 1 15:36:03 -105.472988 0.570576 BFGS: 2 15:36:03 -105.507448 0.335294 BFGS: 3 15:36:03 -105.513247 0.312137 BFGS: 4 15:36:03 -105.533690 0.254545 BFGS: 5 15:36:03 -105.556687 0.332982 BFGS: 6 15:36:03 -105.572799 0.201998 BFGS: 7 15:36:03 -105.576229 0.050031 BFGS: 8 15:36:03 -105.576489 0.002857 BFGS: 9 15:36:03 -105.576493 0.000123 BFGS: 10 15:36:03 -105.576493 0.000011 BFGS: 11 15:36:03 -105.576493 0.000000 BFGS: 12 15:36:03 -105.576493 0.000000 Minimization converged after 12 steps. Maximum force component: 5.701950737379189e-10 eV/Angstrom Maximum stress component: 1.3575279696548266e-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 = [[0.15346985 0.15346985 0.15346985] [0.34653015 0.84653015 0.65346985] [0.84653015 0.65346985 0.34653015] [0.65346985 0.34653015 0.84653015] [0.65346985 0.65346985 0.65346985] [0.84653015 0.34653015 0.15346985] [0.34653015 0.15346985 0.84653015] [0.15346985 0.84653015 0.34653015] [0.84653015 0.84653015 0.84653015] [0.65346985 0.15346985 0.34653015] [0.15346985 0.34653015 0.65346985] [0.34653015 0.65346985 0.15346985] [0.34653015 0.34653015 0.34653015] [0.15346985 0.65346985 0.84653015] [0.65346985 0.84653015 0.15346985] [0.84653015 0.15346985 0.65346985]] cellpar = Cell([[4.43708181923048, -3.2306566843283054e-37, 0.0], [1.491074863221867e-36, 4.43708181923048, 0.0], [0.0, 0.0, 4.43708181923048]]) forces = [[ 5.70195074e-10 5.70195074e-10 5.70195074e-10] [-5.70195074e-10 -5.70195074e-10 5.70195074e-10] [-5.70195074e-10 5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 -5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 5.70195074e-10 5.70195074e-10] [-5.70195074e-10 -5.70195074e-10 5.70195074e-10] [-5.70195074e-10 5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 -5.70195074e-10 -5.70195074e-10] [-5.70195074e-10 -5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 -5.70195074e-10 5.70195074e-10] [-5.70195074e-10 5.70195074e-10 5.70195074e-10] [-5.70195074e-10 -5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 5.70195074e-10 -5.70195074e-10] [ 5.70195074e-10 -5.70195074e-10 5.70195074e-10] [-5.70195074e-10 5.70195074e-10 5.70195074e-10]] stress = [ 1.35752797e-10 1.35752797e-10 1.35752797e-10 0.00000000e+00 0.00000000e+00 -3.33906069e-33] energy per atom = -6.598530815351326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0