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_AlbeNordlundAverback_2002_PtC__MO_500121566391_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 13:34:21 -117.130270 0.576459 BFGS: 1 13:34:22 -117.144327 0.291642 BFGS: 2 13:34:22 -117.148944 0.266885 BFGS: 3 13:34:22 -117.155524 0.221143 BFGS: 4 13:34:22 -117.160234 0.179365 BFGS: 5 13:34:22 -117.163780 0.139919 BFGS: 6 13:34:22 -117.167094 0.130424 BFGS: 7 13:34:23 -117.169868 0.094853 BFGS: 8 13:34:23 -117.170887 0.048745 BFGS: 9 13:34:23 -117.171043 0.023565 BFGS: 10 13:34:23 -117.171075 0.020826 BFGS: 11 13:34:23 -117.171133 0.020918 BFGS: 12 13:34:23 -117.171237 0.035313 BFGS: 13 13:34:23 -117.171365 0.036056 BFGS: 14 13:34:24 -117.171440 0.018608 BFGS: 15 13:34:24 -117.171456 0.003751 BFGS: 16 13:34:24 -117.171457 0.000168 BFGS: 17 13:34:24 -117.171457 0.000022 BFGS: 18 13:34:24 -117.171457 0.000001 BFGS: 19 13:34:24 -117.171457 0.000000 BFGS: 20 13:34:25 -117.171457 0.000000 Minimization converged after 20 steps. Maximum force component: 2.35029078143878e-09 eV/Angstrom Maximum stress component: 1.6661982287484814e-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 = [[4.40623602e-36 0.00000000e+00 4.68750000e-02] [0.00000000e+00 3.72135606e-36 5.46875000e-01] [0.00000000e+00 9.98567701e-36 9.53125000e-01] [1.00755326e-35 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([[2.5157111838881336, -1.776626463473571e-18, 2.9132699256059223e-34], [-1.2578555919440668, 2.178669793831749, 5.82652301621859e-34], [1.906193459034588e-33, 5.502101352117527e-33, 16.432556641947063]]) forces = [[-1.15765195e-30 8.59333713e-31 1.89086531e-10] [ 3.30757700e-31 -5.72889142e-31 1.89086531e-10] [-3.10085344e-31 -3.58055714e-32 -1.89086531e-10] [-9.09583676e-31 4.29666856e-31 -1.89086531e-10] [ 4.96136550e-31 -5.72889142e-31 -3.76407509e-10] [-4.96136550e-31 -1.26031911e-43 -3.76407509e-10] [-1.65378850e-31 2.86444571e-31 3.76407509e-10] [ 1.03361781e-30 -6.44500285e-31 3.76407509e-10] [ 1.57109908e-30 4.29666856e-31 -2.35029078e-09] [-5.78825976e-31 1.00255600e-30 -2.35029078e-09] [-1.52975436e-30 2.14833428e-31 2.35029078e-09] [-8.26894251e-32 -1.00255600e-30 2.35029078e-09] [ 5.37481263e-31 -1.07416714e-30 1.68149420e-09] [ 7.02860113e-31 -7.16111427e-32 1.68149420e-09] [ 4.96136550e-31 -5.72889142e-31 -1.68149420e-09] [ 6.61515401e-31 -5.63013984e-43 -1.68149420e-09]] stress = [-1.62450926e-10 -1.62450926e-10 -1.66619823e-10 -1.46896898e-31 4.47341270e-41 -6.08323726e-26] energy per atom = -7.323216063109698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0