element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 15:54:49 -63.771959 0.642105 BFGS: 1 15:54:49 -63.782940 0.565323 BFGS: 2 15:54:49 -63.818533 0.156945 BFGS: 3 15:54:49 -63.821607 0.012231 BFGS: 4 15:54:49 -63.821611 0.010931 BFGS: 5 15:54:49 -63.821615 0.000516 BFGS: 6 15:54:49 -63.821615 0.000266 BFGS: 7 15:54:49 -63.821615 0.000240 BFGS: 8 15:54:49 -63.821615 0.000035 BFGS: 9 15:54:49 -63.821615 0.000006 BFGS: 10 15:54:50 -63.821615 0.000000 BFGS: 11 15:54:50 -63.821615 0.000000 Minimization converged after 11 steps. Maximum force component: 8.408113094660054e-11 eV/Angstrom Maximum stress component: 1.8124655275640856e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16666667e-01 2.49545170e-01] [0.00000000e+00 8.33333333e-02 2.49545170e-01] [7.59263152e-34 9.16666667e-01 7.50454830e-01] [3.52752960e-34 5.83333333e-01 7.50454830e-01] [5.00000000e-01 9.16666667e-01 2.49545170e-01] [5.00000000e-01 5.83333333e-01 2.49545170e-01] [5.00000000e-01 4.16666667e-01 7.50454830e-01] [5.00000000e-01 8.33333333e-02 7.50454830e-01]] cellpar = Cell([[2.4920489397145125, 1.3585334838939486e-42, 0.0], [-1.1885369611004903e-39, 4.31635537883027, 0.0], [0.0, 0.0, 8.228799999999998]]) forces = [[ 1.38225936e-31 -8.40811309e-11 -2.15534056e-31] [-6.14337495e-32 8.40811309e-11 -3.80354216e-32] [-3.07168747e-32 -8.40811309e-11 1.26784739e-31] [ 4.60753121e-32 8.40811309e-11 1.52141686e-31] [ 1.22867499e-31 -8.40811309e-11 -1.39463212e-31] [-9.21506242e-32 8.40811309e-11 -8.87493170e-32] [-3.07168747e-32 -8.40811309e-11 1.01427791e-31] [ 6.14337495e-32 8.40811309e-11 7.60708432e-32]] stress = [-1.68699286e-10 1.81246553e-10 -1.42596921e-31 0.00000000e+00 0.00000000e+00 2.86474986e-34] energy per atom = -7.9777018613395345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0