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 15:49:39 -307.458917 0.5811 BFGS: 1 15:49:39 -307.497142 0.3140 BFGS: 2 15:49:39 -307.505060 0.3025 BFGS: 3 15:49:40 -307.512824 0.2900 BFGS: 4 15:49:40 -307.518109 0.2791 BFGS: 5 15:49:40 -307.525900 0.2566 BFGS: 6 15:49:40 -307.538073 0.2107 BFGS: 7 15:49:41 -307.549958 0.2092 BFGS: 8 15:49:41 -307.561134 0.1814 BFGS: 9 15:49:41 -307.569015 0.0937 BFGS: 10 15:49:41 -307.570618 0.0393 BFGS: 11 15:49:41 -307.571451 0.0507 BFGS: 12 15:49:41 -307.572325 0.0626 BFGS: 13 15:49:41 -307.573130 0.0484 BFGS: 14 15:49:41 -307.573574 0.0280 BFGS: 15 15:49:42 -307.573696 0.0252 BFGS: 16 15:49:42 -307.573749 0.0260 BFGS: 17 15:49:42 -307.573850 0.0262 BFGS: 18 15:49:42 -307.574061 0.0256 BFGS: 19 15:49:42 -307.574432 0.0303 BFGS: 20 15:49:42 -307.574835 0.0236 BFGS: 21 15:49:42 -307.575037 0.0104 BFGS: 22 15:49:42 -307.575073 0.0019 BFGS: 23 15:49:42 -307.575075 0.0001 BFGS: 24 15:49:42 -307.575075 0.0000 BFGS: 25 15:49:42 -307.575075 0.0000 BFGS: 26 15:49:42 -307.575075 0.0000 BFGS: 27 15:49:42 -307.575075 0.0000 BFGS: 28 15:49:42 -307.575075 0.0000 Minimization converged after 28 steps. Maximum force component: 7.234740269831032e-09 eV/Angstrom Maximum stress component: 5.844807337309342e-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 = [[3.64621477e-31 7.07194803e-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] [4.73543082e-31 9.61784932e-31 6.72619048e-01] [0.00000000e+00 4.35631999e-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] [5.04280669e-31 1.01836052e-30 7.08333333e-01] [0.00000000e+00 4.27145661e-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] [5.10696196e-31 1.04099075e-30 7.67857143e-01] [0.00000000e+00 3.19652051e-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] [5.14661929e-31 1.06362098e-30 8.03571429e-01] [0.00000000e+00 2.71562804e-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] [6.43269835e-31 1.30123844e-30 9.10714286e-01] [0.00000000e+00 1.41438961e-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] [6.52135157e-31 1.32386867e-30 9.46428571e-01] [0.00000000e+00 8.06202075e-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([[2.515711183758982, 1.1620003124299085e-18, 2.416610288792542e-18], [-1.257855591879491, 2.1786697937199, 7.756434363168858e-18], [4.170218921981245e-17, 1.7843792654261343e-16, 43.135461185365436]]) forces = [[-2.80728242e-27 -1.20120761e-26 -2.90365250e-09] [ 2.80595939e-27 1.20115032e-26 2.90365250e-09] [-2.80717216e-27 -1.20115032e-26 -2.90365250e-09] [ 2.80667603e-27 1.20112168e-26 2.90365250e-09] [-2.80728242e-27 -1.20120761e-26 -2.90365250e-09] [ 2.80651065e-27 1.20115032e-26 2.90365250e-09] [-1.03650369e-27 -4.43571933e-27 -1.07224157e-09] [ 1.03705496e-27 4.43552836e-27 1.07224157e-09] [-1.03644857e-27 -4.43571933e-27 -1.07224157e-09] [ 1.03716521e-27 4.43571933e-27 1.07224157e-09] [-1.03644857e-27 -4.43543288e-27 -1.07224157e-09] [ 1.03727546e-27 4.43562385e-27 1.07224157e-09] [ 1.90583978e-28 8.09860800e-28 1.95936762e-10] [-1.90142968e-28 -8.10147245e-28 -1.95936762e-10] [ 1.90142968e-28 8.10147245e-28 1.95936762e-10] [-1.90198094e-28 -8.09765318e-28 -1.95936762e-10] [ 1.90418599e-28 8.09956281e-28 1.95936762e-10] [-1.90129186e-28 -8.10123374e-28 -1.95936762e-10] [ 2.74039597e-27 1.17255861e-26 2.83458126e-09] [-2.74050622e-27 -1.17259681e-26 -2.83458126e-09] [ 2.74047177e-27 1.17255265e-26 2.83458126e-09] [-2.74051311e-27 -1.17259203e-26 -2.83458126e-09] [ 2.74039597e-27 1.17255861e-26 2.83458126e-09] [-2.74047866e-27 -1.17259681e-26 -2.83458126e-09] [ 6.99276844e-27 2.99284331e-26 7.23474027e-09] [-6.99324735e-27 -2.99282421e-26 -7.23474027e-09] [ 6.99346786e-27 2.99280512e-26 7.23474027e-09] [-6.99302685e-27 -2.99280512e-26 -7.23474027e-09] [ 6.99324735e-27 2.99286241e-26 7.23474027e-09] [-6.99280634e-27 -2.99286241e-26 -7.23474027e-09] [ 6.61939281e-27 2.83266830e-26 6.84758047e-09] [-6.61921365e-27 -2.83266114e-26 -6.84758047e-09] [ 6.61939281e-27 2.83266830e-26 6.84758047e-09] [-6.61936525e-27 -2.83267308e-26 -6.84758047e-09] [ 6.61959954e-27 2.83268382e-26 6.84758047e-09] [-6.61933769e-27 -2.83267785e-26 -6.84758047e-09] [-3.52417482e-27 -1.50810398e-26 -3.64566862e-09] [ 3.52464340e-27 1.50813740e-26 3.64566862e-09] [-3.52439533e-27 -1.50809921e-26 -3.64566862e-09] [ 3.52442289e-27 1.50813740e-26 3.64566862e-09] [-3.52453314e-27 -1.50808011e-26 -3.64566862e-09] [ 3.52458827e-27 1.50811831e-26 3.64566862e-09]] stress = [-5.84480734e-10 -5.84480734e-10 -2.01065644e-10 2.50390299e-26 -3.69899463e-26 3.46113092e-25] energy per atom = -7.323216063109702 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0