element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:30:25 -19.384494 5.764117 BFGS: 1 15:30:25 -19.908296 4.727474 BFGS: 2 15:30:25 -20.332984 3.780707 BFGS: 3 15:30:25 -20.667216 2.917317 BFGS: 4 15:30:25 -20.919024 2.131238 BFGS: 5 15:30:25 -21.095852 1.416813 BFGS: 6 15:30:25 -21.204599 0.768762 BFGS: 7 15:30:25 -21.251652 0.182163 BFGS: 8 15:30:25 -21.254650 0.011777 BFGS: 9 15:30:25 -21.254662 0.000199 BFGS: 10 15:30:25 -21.254662 0.000000 BFGS: 11 15:30:25 -21.254662 0.000000 Minimization converged after 11 steps. Maximum force component: 1.5336542355994263e-31 eV/Angstrom Maximum stress component: 3.5237202915264665e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 2.70535061e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.6938762356917096, 4.2147517528296676e-17, 3.85239095716956e-36], [-1.3469381178458548, 2.332965254760215, 2.3110666483981633e-35], [-1.4456827526134687e-37, -5.61591737081974e-37, 8.333199999999998]]) forces = [[ 2.21363921e-32 -3.83413559e-32 -7.60240909e-48] [ 8.85455686e-32 1.38535537e-48 1.26625026e-67] [ 1.26605170e-48 1.53365424e-31 1.90060227e-47] [-8.85455686e-32 -1.53365424e-31 -1.77250849e-66]] stress = [-3.52372029e-13 -3.52372029e-13 -1.69455333e-31 3.38141996e-33 -5.85679117e-33 2.84336265e-28] energy per atom = -5.313665613007521 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0