element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 17:51:13 -117.905301 0.398505 BFGS: 1 17:51:13 -117.914511 0.229785 BFGS: 2 17:51:13 -117.919114 0.213704 BFGS: 3 17:51:14 -117.920850 0.197117 BFGS: 4 17:51:14 -117.922596 0.167997 BFGS: 5 17:51:14 -117.923825 0.139030 BFGS: 6 17:51:14 -117.926176 0.111549 BFGS: 7 17:51:14 -117.927702 0.076790 BFGS: 8 17:51:14 -117.928188 0.019012 BFGS: 9 17:51:14 -117.928226 0.002210 BFGS: 10 17:51:14 -117.928227 0.000457 BFGS: 11 17:51:14 -117.928227 0.000375 BFGS: 12 17:51:14 -117.928227 0.000354 BFGS: 13 17:51:14 -117.928227 0.000285 BFGS: 14 17:51:14 -117.928227 0.000399 BFGS: 15 17:51:14 -117.928227 0.000299 BFGS: 16 17:51:14 -117.928227 0.000090 BFGS: 17 17:51:14 -117.928227 0.000009 BFGS: 18 17:51:14 -117.928227 0.000000 BFGS: 19 17:51:14 -117.928227 0.000000 BFGS: 20 17:51:14 -117.928227 0.000000 Minimization converged after 20 steps. Maximum force component: 1.007509367600967e-09 eV/Angstrom Maximum stress component: 1.5413596623804707e-11 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 = [[0.00000000e+00 8.10738528e-35 4.68750000e-02] [1.95781083e-35 4.96848814e-36 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [0.00000000e+00 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.521278715227598, -7.286848732035498e-20, -1.259936776374854e-36], [-1.260639357613799, 2.1834914174080917, -2.5295466805174166e-36], [-8.477058059598585e-36, -2.2711311201079272e-35, 16.46892360437826]]) forces = [[-1.65744851e-31 1.43539251e-31 1.00750937e-09] [ 2.48617276e-31 1.43539251e-31 1.00750937e-09] [ 5.38670765e-31 -5.02387380e-31 -1.00750937e-09] [-3.31489702e-31 1.38940571e-45 -1.00750937e-09] [ 3.11325423e-46 8.34087547e-46 -6.04831837e-10] [-7.45851829e-31 1.43539251e-31 -6.04831837e-10] [-2.07181064e-31 3.58848128e-31 6.04831837e-10] [ 2.48617276e-31 -4.30617754e-31 6.04831837e-10] [ 8.28724254e-32 -4.30617754e-31 5.05073414e-10] [ 1.65744851e-31 -8.61235508e-31 5.05073414e-10] [-8.28724254e-31 6.96540600e-46 -5.05073414e-10] [ 2.48617276e-31 1.43539251e-31 -5.05073414e-10] [-4.97234552e-31 2.87078503e-31 4.81887443e-10] [ 6.62979403e-31 -6.64561419e-46 4.81887443e-10] [ 5.80106978e-31 -4.30617754e-31 -4.81887443e-10] [-4.97234552e-31 6.64556629e-46 -4.81887443e-10]] stress = [ 1.15018456e-11 1.15018456e-11 -1.54135966e-11 7.31244268e-32 2.53310445e-32 -8.43408828e-28] energy per atom = -7.3705142097443845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0