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_AnGoddard_2015_BC__SM_389039364091_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 15:48:36 -349.484231 8.9237 BFGS: 1 15:48:36 -350.853555 8.8404 BFGS: 2 15:48:37 -352.174852 8.7779 BFGS: 3 15:48:38 -353.487938 8.7387 BFGS: 4 15:48:38 -354.795385 8.7096 BFGS: 5 15:48:39 -356.096440 8.6802 BFGS: 6 15:48:39 -357.394164 8.6610 BFGS: 7 15:48:40 -358.691183 8.6673 BFGS: 8 15:48:41 -359.996548 8.7405 BFGS: 9 15:48:41 -361.344233 8.9528 BFGS: 10 15:48:42 -362.676397 7.9332 BFGS: 11 15:48:43 -363.895231 7.3013 BFGS: 12 15:48:43 -365.135715 6.9931 BFGS: 13 15:48:44 -366.268141 5.1684 BFGS: 14 15:48:45 -366.613669 2.9284 BFGS: 15 15:48:45 -365.850581 5.7721 BFGS: 16 15:48:46 -366.641962 2.0517 BFGS: 17 15:48:47 -366.508484 3.3261 BFGS: 18 15:48:47 -366.658671 1.4200 BFGS: 19 15:48:48 -366.646780 1.6535 BFGS: 20 15:48:49 -366.662682 1.3058 BFGS: 21 15:48:49 -366.663205 1.1787 BFGS: 22 15:48:50 -366.664160 1.1410 BFGS: 23 15:48:50 -366.685259 0.8528 BFGS: 24 15:48:51 -366.697051 0.5877 BFGS: 25 15:48:51 -366.704339 0.1844 BFGS: 26 15:48:51 -366.705437 0.0466 BFGS: 27 15:48:52 -366.705540 0.0559 BFGS: 28 15:48:52 -366.705556 0.0649 BFGS: 29 15:48:53 -366.705582 0.0726 BFGS: 30 15:48:53 -366.705652 0.0821 BFGS: 31 15:48:54 -366.705782 0.0832 BFGS: 32 15:48:54 -366.705963 0.0633 BFGS: 33 15:48:54 -366.706087 0.0282 BFGS: 34 15:48:55 -366.706120 0.0071 BFGS: 35 15:48:55 -366.706123 0.0008 BFGS: 36 15:48:55 -366.706123 0.0001 BFGS: 37 15:48:55 -366.706123 0.0000 BFGS: 38 15:48:56 -366.706123 0.0000 BFGS: 39 15:48:56 -366.706123 0.0000 BFGS: 40 15:48:56 -366.706123 0.0000 BFGS: 41 15:48:56 -366.706123 0.0000 Minimization converged after 41 steps. Maximum force component: 6.145980613911792e-09 eV/Angstrom Maximum stress component: 3.299105903044226e-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 = [[5.91346864e-31 7.98510288e-31 5.17839581e-01] [0.00000000e+00 1.01663372e-16 4.82160419e-01] [6.66666667e-01 3.33333333e-01 8.51172915e-01] [6.66666667e-01 3.33333333e-01 8.15493752e-01] [3.33333333e-01 6.66666667e-01 1.84506248e-01] [3.33333333e-01 6.66666667e-01 1.48827085e-01] [2.08755936e-31 1.10904207e-30 6.72627707e-01] [0.00000000e+00 4.65797668e-31 3.27372293e-01] [6.66666667e-01 3.33333333e-01 5.96103986e-03] [6.66666667e-01 3.33333333e-01 6.60705627e-01] [3.33333333e-01 6.66666667e-01 3.39294373e-01] [3.33333333e-01 6.66666667e-01 9.94038960e-01] [7.03843584e-31 1.33085048e-30 7.08304632e-01] [0.00000000e+00 3.10531778e-31 2.91695368e-01] [6.66666667e-01 3.33333333e-01 4.16379650e-02] [6.66666667e-01 3.33333333e-01 6.25028702e-01] [3.33333333e-01 6.66666667e-01 3.74971298e-01] [3.33333333e-01 6.66666667e-01 9.58362035e-01] [3.22418456e-31 7.98510288e-31 7.67893881e-01] [0.00000000e+00 3.99255144e-31 2.32106119e-01] [6.66666667e-01 3.33333333e-01 1.01227215e-01] [6.66666667e-01 3.33333333e-01 5.65439452e-01] [3.33333333e-01 6.66666667e-01 4.34560548e-01] [3.33333333e-01 6.66666667e-01 8.98772785e-01] [4.67390180e-31 1.24212711e-30 8.03571463e-01] [0.00000000e+00 3.77074302e-31 1.96428537e-01] [6.66666667e-01 3.33333333e-01 1.36904796e-01] [6.66666667e-01 3.33333333e-01 5.29761870e-01] [3.33333333e-01 6.66666667e-01 4.70238130e-01] [3.33333333e-01 6.66666667e-01 8.63095204e-01] [1.92518433e-31 1.15340375e-30 9.10750013e-01] [0.00000000e+00 1.49720679e-31 8.92499874e-02] [6.66666667e-01 3.33333333e-01 2.44083346e-01] [6.66666667e-01 3.33333333e-01 4.22583321e-01] [3.33333333e-01 6.66666667e-01 5.77416679e-01] [3.33333333e-01 6.66666667e-01 7.55916654e-01] [0.00000000e+00 6.21063557e-31 9.46384402e-01] [0.00000000e+00 5.54521033e-32 5.36155983e-02] [6.66666667e-01 3.33333333e-01 2.79717735e-01] [6.66666667e-01 3.33333333e-01 3.86948932e-01] [3.33333333e-01 6.66666667e-01 6.13051068e-01] [3.33333333e-01 6.66666667e-01 7.20282265e-01]] cellpar = Cell([[2.566680459709874, -3.423758825106555e-18, 7.015951009053708e-17], [-1.283340229854937, 2.2228104815058733, 2.5015404080855403e-17], [1.2152048511085403e-15, 1.1990614732040991e-15, 44.11761852023684]]) forces = [[ 5.44712136e-26 5.37473483e-26 1.97755262e-09] [-5.44710730e-26 -5.37472996e-26 -1.97755262e-09] [ 5.44711855e-26 5.37472996e-26 1.97755262e-09] [-5.44710730e-26 -5.37472996e-26 -1.97755262e-09] [ 5.44712417e-26 5.37472509e-26 1.97755262e-09] [-5.44710730e-26 -5.37474458e-26 -1.97755262e-09] [ 7.80625407e-26 7.70255196e-26 2.83403526e-09] [-7.80622384e-26 -7.70255561e-26 -2.83403526e-09] [ 7.80625126e-26 7.70255196e-26 2.83403526e-09] [-7.80621751e-26 -7.70257631e-26 -2.83403526e-09] [ 7.80624845e-26 7.70255683e-26 2.83403526e-09] [-7.80623439e-26 -7.70257144e-26 -2.83403526e-09] [-5.55893181e-26 -5.48509567e-26 -2.01815729e-09] [ 5.55895712e-26 5.48509811e-26 2.01815729e-09] [-5.55893603e-26 -5.48509080e-26 -2.01815729e-09] [ 5.55895572e-26 5.48510054e-26 2.01815729e-09] [-5.55892900e-26 -5.48510785e-26 -2.01815729e-09] [ 5.55893533e-26 5.48510420e-26 2.01815729e-09] [ 1.69289016e-25 1.67039926e-25 6.14598061e-09] [-1.69288925e-25 -1.67039987e-25 -6.14598061e-09] [ 1.69288907e-25 1.67040005e-25 6.14598061e-09] [-1.69288841e-25 -1.67040036e-25 -6.14598061e-09] [ 1.69288953e-25 1.67039938e-25 6.14598061e-09] [-1.69288930e-25 -1.67040011e-25 -6.14598061e-09] [-7.74978203e-26 -7.64675786e-26 -2.81352102e-09] [ 7.74979399e-26 7.64679074e-26 2.81352102e-09] [-7.74977782e-26 -7.64676760e-26 -2.81352102e-09] [ 7.74978063e-26 7.64677978e-26 2.81352102e-09] [-7.74977641e-26 -7.64676760e-26 -2.81352102e-09] [ 7.74977641e-26 7.64678709e-26 2.81352102e-09] [-7.76013272e-26 -7.65701954e-26 -2.81728365e-09] [ 7.76013416e-26 7.65701345e-26 2.81728365e-09] [-7.76013202e-26 -7.65701832e-26 -2.81728365e-09] [ 7.76013483e-26 7.65701345e-26 2.81728365e-09] [-7.76014608e-26 -7.65699397e-26 -2.81728365e-09] [ 7.76013342e-26 7.65701588e-26 2.81728365e-09] [ 5.13351920e-26 5.06530235e-26 1.86370216e-09] [-5.13352904e-26 -5.06529261e-26 -1.86370216e-09] [ 5.13352974e-26 5.06529383e-26 1.86370216e-09] [-5.13352131e-26 -5.06529870e-26 -1.86370216e-09] [ 5.13349881e-26 5.06530844e-26 1.86370216e-09] [-5.13354380e-26 -5.06528896e-26 -1.86370216e-09]] stress = [-3.27138571e-10 -3.27138571e-10 -3.29910590e-10 1.05167134e-24 -1.77267045e-24 4.94790034e-26] energy per atom = -8.55635195359171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0