element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:55:20 -307.458917 0.581117 BFGS: 1 14:55:21 -307.497142 0.314043 BFGS: 2 14:55:21 -307.505060 0.302539 BFGS: 3 14:55:21 -307.512824 0.289984 BFGS: 4 14:55:21 -307.518109 0.279115 BFGS: 5 14:55:21 -307.525900 0.256576 BFGS: 6 14:55:21 -307.538073 0.210725 BFGS: 7 14:55:21 -307.549958 0.209156 BFGS: 8 14:55:21 -307.561134 0.181380 BFGS: 9 14:55:22 -307.569015 0.093697 BFGS: 10 14:55:22 -307.570618 0.039334 BFGS: 11 14:55:22 -307.571451 0.050676 BFGS: 12 14:55:22 -307.572325 0.062633 BFGS: 13 14:55:22 -307.573130 0.048433 BFGS: 14 14:55:22 -307.573574 0.027969 BFGS: 15 14:55:23 -307.573696 0.025223 BFGS: 16 14:55:23 -307.573749 0.026043 BFGS: 17 14:55:23 -307.573850 0.026188 BFGS: 18 14:55:23 -307.574061 0.025593 BFGS: 19 14:55:23 -307.574432 0.030333 BFGS: 20 14:55:23 -307.574835 0.023599 BFGS: 21 14:55:23 -307.575037 0.010389 BFGS: 22 14:55:23 -307.575073 0.001895 BFGS: 23 14:55:24 -307.575075 0.000138 BFGS: 24 14:55:24 -307.575075 0.000029 BFGS: 25 14:55:24 -307.575075 0.000010 BFGS: 26 14:55:24 -307.575075 0.000002 BFGS: 27 14:55:25 -307.575075 0.000000 BFGS: 28 14:55:25 -307.575075 0.000000 Minimization converged after 28 steps. Maximum force component: 7.234795447915354e-09 eV/Angstrom Maximum stress component: 5.844835922030779e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.44353095e-31 6.78907011e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.33006317e-31 9.05209348e-31 6.72619048e-01] [0.00000000e+00 4.13001765e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [4.42805495e-31 9.05209348e-31 7.08333333e-01] [0.00000000e+00 4.04515427e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [5.41433783e-31 1.09756633e-30 7.67857143e-01] [0.00000000e+00 2.97021817e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [4.88065963e-31 9.95730283e-31 8.03571429e-01] [0.00000000e+00 2.63076467e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [5.91593840e-31 1.18808727e-30 9.10714286e-01] [0.00000000e+00 1.25880675e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [6.24781221e-31 1.24466285e-30 9.46428571e-01] [0.00000000e+00 7.77914283e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.515711183758981, -1.4753439089716693e-18, 2.4166113352382626e-18], [-1.2578555918794905, 2.1786697937198998, 7.756437721877272e-18], [4.1702207277782236e-17, 1.784380038101984e-16, 43.135461185365465]]) forces = [[-2.80770843e-27 -1.20125960e-26 -2.90389232e-09] [ 2.80751549e-27 1.20123095e-26 2.90389232e-09] [-2.80784624e-27 -1.20125005e-26 -2.90389232e-09] [ 2.80740523e-27 1.20123095e-26 2.90389232e-09] [-2.80781868e-27 -1.20125482e-26 -2.90389232e-09] [ 2.80754305e-27 1.20122618e-26 2.90389232e-09] [-1.03701282e-27 -4.43534805e-27 -1.07219751e-09] [ 1.03709551e-27 4.43501387e-27 1.07219751e-09] [-1.03712307e-27 -4.43515709e-27 -1.07219751e-09] [ 1.03726088e-27 4.43491839e-27 1.07219751e-09] [-1.03717820e-27 -4.43525257e-27 -1.07219751e-09] [ 1.03745383e-27 4.43496613e-27 1.07219751e-09] [ 1.89313299e-28 8.10638062e-28 1.95905297e-10] [-1.89506241e-28 -8.10208395e-28 -1.95905297e-10] [ 1.89616493e-28 8.10399358e-28 1.95905297e-10] [-1.89340862e-28 -8.10112914e-28 -1.95905297e-10] [ 1.89340862e-28 8.10494840e-28 1.95905297e-10] [-1.89561367e-28 -8.10112914e-28 -1.95905297e-10] [ 2.74024403e-27 1.17251971e-26 2.83445138e-09] [-2.74005109e-27 -1.17256268e-26 -2.83445138e-09] [ 2.74035428e-27 1.17251971e-26 2.83445138e-09] [-2.74024403e-27 -1.17254836e-26 -2.83445138e-09] [ 2.74027159e-27 1.17252449e-26 2.83445138e-09] [-2.74025781e-27 -1.17253404e-26 -2.83445138e-09] [ 6.99457163e-27 2.99280060e-26 7.23479545e-09] [-6.99439247e-27 -2.99281253e-26 -7.23479545e-09] [ 6.99451650e-27 2.99279105e-26 7.23479545e-09] [-6.99446138e-27 -2.99281014e-26 -7.23479545e-09] [ 6.99451650e-27 2.99279105e-26 7.23479545e-09] [-6.99465432e-27 -2.99281014e-26 -7.23479545e-09] [ 6.62008915e-27 2.83260963e-26 6.84752800e-09] [-6.62002024e-27 -2.83260724e-26 -6.84752800e-09] [ 6.62050260e-27 2.83260008e-26 6.84752800e-09] [-6.62000646e-27 -2.83260963e-26 -6.84752800e-09] [ 6.62036478e-27 2.83260485e-26 6.84752800e-09] [-6.62007537e-27 -2.83259531e-26 -6.84752800e-09] [-3.52365195e-27 -1.50804228e-26 -3.64566790e-09] [ 3.52486473e-27 1.50804228e-26 3.64566790e-09] [-3.52453397e-27 -1.50806137e-26 -3.64566790e-09] [ 3.52458910e-27 1.50812821e-26 3.64566790e-09] [-3.52409296e-27 -1.50806137e-26 -3.64566790e-09] [ 3.52438237e-27 1.50814969e-26 3.64566790e-09]] stress = [-5.84483592e-10 -5.84483592e-10 -2.01062621e-10 2.50387312e-26 -3.69893368e-26 2.20934470e-25] energy per atom = -7.323216063109693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0