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: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== 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 15:56:15 -321.656162 12.953180 BFGS: 1 15:56:16 -323.592348 10.913306 BFGS: 2 15:56:16 -325.491037 9.230747 BFGS: 3 15:56:17 -326.719873 4.328898 BFGS: 4 15:56:17 -327.592152 5.186653 BFGS: 5 15:56:18 -327.829532 4.174143 BFGS: 6 15:56:19 -327.973638 4.521710 BFGS: 7 15:56:20 -328.275027 4.142011 BFGS: 8 15:56:21 -327.087146 8.077446 BFGS: 9 15:56:22 -328.542280 3.941927 BFGS: 10 15:56:22 -328.635479 4.009786 BFGS: 11 15:56:23 -328.734565 3.836108 BFGS: 12 15:56:23 -328.848982 3.349530 BFGS: 13 15:56:24 -328.880077 3.309437 BFGS: 14 15:56:24 -328.924799 2.881935 BFGS: 15 15:56:25 -329.012921 2.957805 BFGS: 16 15:56:25 -329.100722 3.205139 BFGS: 17 15:56:26 -329.243043 3.125589 BFGS: 18 15:56:27 -329.678803 2.485234 BFGS: 19 15:56:27 -329.979611 2.065661 BFGS: 20 15:56:28 -330.129416 0.927847 BFGS: 21 15:56:28 -330.211527 0.378968 BFGS: 22 15:56:29 -330.228307 0.272231 BFGS: 23 15:56:29 -330.231748 0.136449 BFGS: 24 15:56:30 -330.232615 0.016095 BFGS: 25 15:56:31 -330.232630 0.003183 BFGS: 26 15:56:32 -330.232631 0.003096 BFGS: 27 15:56:33 -330.232631 0.002670 BFGS: 28 15:56:33 -330.232632 0.002293 BFGS: 29 15:56:34 -330.232632 0.002746 BFGS: 30 15:56:34 -330.232633 0.004393 BFGS: 31 15:56:35 -330.232635 0.005558 BFGS: 32 15:56:36 -330.232637 0.004656 BFGS: 33 15:56:37 -330.232639 0.002161 BFGS: 34 15:56:37 -330.232639 0.000526 BFGS: 35 15:56:38 -330.232639 0.000071 BFGS: 36 15:56:39 -330.232639 0.000014 BFGS: 37 15:56:39 -330.232639 0.000003 BFGS: 38 15:56:40 -330.232639 0.000000 BFGS: 39 15:56:41 -330.232639 0.000000 BFGS: 40 15:56:42 -330.232639 0.000000 Minimization converged after 40 steps. Maximum force component: 1.3376358099494647e-09 eV/Angstrom Maximum stress component: 1.259989369244143e-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 = [[6.31891051e-31 8.01205747e-31 5.17840610e-01] [0.00000000e+00 1.01663372e-16 4.82159390e-01] [6.66666667e-01 3.33333333e-01 8.51173943e-01] [6.66666667e-01 3.33333333e-01 8.15492723e-01] [3.33333333e-01 6.66666667e-01 1.84507277e-01] [3.33333333e-01 6.66666667e-01 1.48826057e-01] [7.43284350e-32 5.34137165e-31 6.72633623e-01] [0.00000000e+00 1.33534291e-31 3.27366377e-01] [6.66666667e-01 3.33333333e-01 5.96695645e-03] [6.66666667e-01 3.33333333e-01 6.60699710e-01] [3.33333333e-01 6.66666667e-01 3.39300290e-01] [3.33333333e-01 6.66666667e-01 9.94033044e-01] [2.01899325e-31 7.12182886e-31 7.08309801e-01] [0.00000000e+00 2.67068582e-31 2.91690199e-01] [6.66666667e-01 3.33333333e-01 4.16431341e-02] [6.66666667e-01 3.33333333e-01 6.25023533e-01] [3.33333333e-01 6.66666667e-01 3.74976467e-01] [3.33333333e-01 6.66666667e-01 9.58356866e-01] [6.19964249e-31 6.23160026e-31 7.67884123e-01] [0.00000000e+00 6.67671456e-32 2.32115877e-01] [6.66666667e-01 3.33333333e-01 1.01217456e-01] [6.66666667e-01 3.33333333e-01 5.65449210e-01] [3.33333333e-01 6.66666667e-01 4.34550790e-01] [3.33333333e-01 6.66666667e-01 8.98782544e-01] [0.00000000e+00 1.78045722e-31 8.03561416e-01] [0.00000000e+00 2.89324298e-31 1.96438584e-01] [6.66666667e-01 3.33333333e-01 1.36894749e-01] [6.66666667e-01 3.33333333e-01 5.29771917e-01] [3.33333333e-01 6.66666667e-01 4.70228083e-01] [3.33333333e-01 6.66666667e-01 8.63105251e-01] [2.13826127e-31 8.90228608e-31 9.10726084e-01] [0.00000000e+00 4.45114304e-32 8.92739163e-02] [6.66666667e-01 3.33333333e-01 2.44059417e-01] [6.66666667e-01 3.33333333e-01 4.22607250e-01] [3.33333333e-01 6.66666667e-01 5.77392750e-01] [3.33333333e-01 6.66666667e-01 7.55940583e-01] [8.66375004e-31 1.42436577e-30 9.46412891e-01] [0.00000000e+00 5.00753592e-32 5.35871092e-02] [6.66666667e-01 3.33333333e-01 2.79746224e-01] [6.66666667e-01 3.33333333e-01 3.86920443e-01] [3.33333333e-01 6.66666667e-01 6.13079557e-01] [3.33333333e-01 6.66666667e-01 7.20253776e-01]] cellpar = Cell([[2.5580454945339226, -3.577586454369476e-18, -7.194404361758937e-17], [-1.2790227472669613, 2.215332382302704, -5.3879924136890306e-17], [-1.245280335462811e-15, -1.7951150403244068e-15, 43.93492771963973]]) forces = [[ 3.47139734e-26 5.00419046e-26 -1.22475894e-09] [-3.47139594e-26 -5.00420017e-26 1.22475894e-09] [ 3.47140294e-26 5.00418075e-26 -1.22475894e-09] [-3.47139734e-26 -5.00420017e-26 1.22475894e-09] [ 3.47140294e-26 5.00418075e-26 -1.22475894e-09] [-3.47139173e-26 -5.00420017e-26 1.22475894e-09] [-3.64631644e-27 -5.25632490e-27 1.28642298e-10] [ 3.64583998e-27 5.25632490e-27 -1.28642298e-10] [-3.64586801e-27 -5.25632490e-27 1.28642298e-10] [ 3.64586801e-27 5.25632490e-27 -1.28642298e-10] [-3.64614828e-27 -5.25632490e-27 1.28642298e-10] [ 3.64575590e-27 5.25651908e-27 -1.28642298e-10] [-2.18388204e-26 -3.14819707e-26 7.70514613e-10] [ 2.18384840e-26 3.14822619e-26 -7.70514613e-10] [-2.18391567e-26 -3.14818736e-26 7.70514613e-10] [ 2.18383159e-26 3.14825532e-26 -7.70514613e-10] [-2.18385121e-26 -3.14822134e-26 7.70514613e-10] [ 2.18386242e-26 3.14825047e-26 -7.70514613e-10] [ 2.43710769e-26 3.51310621e-26 -8.59829837e-10] [-2.43709087e-26 -3.51315476e-26 8.59829837e-10] [ 2.43711329e-26 3.51311592e-26 -8.59829837e-10] [-2.43704042e-26 -3.51316447e-26 8.59829837e-10] [ 2.43709648e-26 3.51314505e-26 -8.59829837e-10] [-2.43704042e-26 -3.51315476e-26 8.59829837e-10] [ 3.79145036e-26 5.46533982e-26 -1.33763581e-09] [-3.79142513e-26 -5.46533496e-26 1.33763581e-09] [ 3.79140551e-26 5.46533982e-26 -1.33763581e-09] [-3.79140551e-26 -5.46533982e-26 1.33763581e-09] [ 3.79140551e-26 5.46533982e-26 -1.33763581e-09] [-3.79141672e-26 -5.46535924e-26 1.33763581e-09] [-3.56524504e-27 -5.14003143e-27 1.25794860e-10] [ 3.56476858e-27 5.13959453e-27 -1.25794860e-10] [-3.56538518e-27 -5.13998288e-27 1.25794860e-10] [ 3.56549729e-27 5.13940035e-27 -1.25794860e-10] [-3.56560939e-27 -5.13998288e-27 1.25794860e-10] [ 3.56577756e-27 5.13949744e-27 -1.25794860e-10] [-1.12552610e-26 -1.62247301e-26 3.97095633e-10] [ 1.12550648e-26 1.62247301e-26 -3.97095633e-10] [-1.12550648e-26 -1.62247301e-26 3.97095633e-10] [ 1.12550648e-26 1.62249243e-26 -3.97095633e-10] [-1.12551208e-26 -1.62248272e-26 3.97095633e-10] [ 1.12550648e-26 1.62247301e-26 -3.97095633e-10]] stress = [-1.25998937e-10 -1.25998937e-10 -1.10931027e-10 -3.66331646e-25 6.11104075e-25 5.01908536e-26] energy per atom = -7.765005620899194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0