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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_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 15:49:40 -273.392799 0.9636 BFGS: 1 15:49:40 -273.460565 0.9246 BFGS: 2 15:49:40 -273.542533 0.8639 BFGS: 3 15:49:40 -273.631512 0.8013 BFGS: 4 15:49:40 -273.719629 0.7458 BFGS: 5 15:49:40 -273.807623 0.7193 BFGS: 6 15:49:40 -273.893926 0.7020 BFGS: 7 15:49:40 -273.977359 0.6684 BFGS: 8 15:49:40 -274.057074 0.6257 BFGS: 9 15:49:40 -274.132371 0.5773 BFGS: 10 15:49:40 -274.202626 0.5251 BFGS: 11 15:49:40 -274.267275 0.4702 BFGS: 12 15:49:40 -274.325810 0.4133 BFGS: 13 15:49:40 -274.377783 0.3551 BFGS: 14 15:49:40 -274.422807 0.2958 BFGS: 15 15:49:40 -274.460549 0.2357 BFGS: 16 15:49:40 -274.490726 0.1751 BFGS: 17 15:49:40 -274.513089 0.1267 BFGS: 18 15:49:40 -274.527405 0.0792 BFGS: 19 15:49:40 -274.533430 0.0357 BFGS: 20 15:49:40 -274.533805 0.0379 BFGS: 21 15:49:40 -274.534196 0.0395 BFGS: 22 15:49:40 -274.534632 0.0359 BFGS: 23 15:49:41 -274.534856 0.0300 BFGS: 24 15:49:41 -274.534964 0.0261 BFGS: 25 15:49:41 -274.535034 0.0245 BFGS: 26 15:49:41 -274.535098 0.0246 BFGS: 27 15:49:41 -274.535155 0.0255 BFGS: 28 15:49:41 -274.535226 0.0262 BFGS: 29 15:49:41 -274.535348 0.0252 BFGS: 30 15:49:41 -274.535540 0.0200 BFGS: 31 15:49:41 -274.535732 0.0158 BFGS: 32 15:49:41 -274.535820 0.0079 BFGS: 33 15:49:41 -274.535835 0.0022 BFGS: 34 15:49:41 -274.535836 0.0006 BFGS: 35 15:49:41 -274.535836 0.0002 BFGS: 36 15:49:41 -274.535836 0.0000 BFGS: 37 15:49:41 -274.535836 0.0000 BFGS: 38 15:49:41 -274.535836 0.0000 BFGS: 39 15:49:41 -274.535836 0.0000 BFGS: 40 15:49:41 -274.535836 0.0000 BFGS: 41 15:49:41 -274.535836 0.0000 BFGS: 42 15:49:41 -274.535836 0.0000 BFGS: 43 15:49:41 -274.535836 0.0000 Minimization converged after 43 steps. Maximum force component: 3.746514968631469e-09 eV/Angstrom Maximum stress component: 4.773498970921751e-11 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 = [[1.48928123e-30 5.30106307e-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] [1.14856366e-30 2.29712733e-30 6.72619048e-01] [0.00000000e+00 3.53404205e-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] [2.79551704e-30 0.00000000e+00 7.08333333e-01] [0.00000000e+00 0.00000000e+00 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] [3.72637473e-30 1.94372312e-30 7.67857143e-01] [0.00000000e+00 4.41755256e-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] [5.51536966e-30 1.23691472e-30 8.03571429e-01] [0.00000000e+00 2.65053153e-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] [1.75433438e-30 1.06021261e-30 9.10714286e-01] [0.00000000e+00 3.09228679e-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] [1.74164774e-30 0.00000000e+00 9.46428571e-01] [0.00000000e+00 1.10438814e-31 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([[2.5774965330491373, 8.653247473272314e-18, -4.355955998217204e-16], [-1.2887482665245686, 2.23217747578687, 2.2372197675418093e-17], [-7.521722093634208e-15, -3.904532559963728e-15, 44.194859237920625]]) forces = [[ 1.67216604e-27 8.68022864e-28 -9.82502968e-12] [-1.67210956e-27 -8.68120690e-28 9.82502968e-12] [ 1.67216604e-27 8.68022864e-28 -9.82502968e-12] [-1.67210956e-27 -8.68120690e-28 9.82502968e-12] [ 1.67218016e-27 8.67998407e-28 -9.82502968e-12] [-1.67212368e-27 -8.68120690e-28 9.82502968e-12] [-5.13777635e-25 -2.66702350e-25 3.01876627e-09] [ 5.13777367e-25 2.66702215e-25 -3.01876627e-09] [-5.13777621e-25 -2.66702362e-25 3.01876627e-09] [ 5.13777381e-25 2.66702215e-25 -3.01876627e-09] [-5.13777579e-25 -2.66702411e-25 3.01876627e-09] [ 5.13777367e-25 2.66702215e-25 -3.01876627e-09] [-6.37636422e-25 -3.30997833e-25 3.74651497e-09] [ 6.37635857e-25 3.30997833e-25 -3.74651497e-09] [-6.37636309e-25 -3.30997833e-25 3.74651497e-09] [ 6.37636422e-25 3.30997246e-25 -3.74651497e-09] [-6.37636676e-25 -3.30997589e-25 3.74651497e-09] [ 6.37636129e-25 3.30997687e-25 -3.74651497e-09] [ 1.49555705e-25 7.76342831e-26 -8.78732725e-10] [-1.49555882e-25 -7.76340386e-26 8.78732725e-10] [ 1.49555762e-25 7.76341364e-26 -8.78732725e-10] [-1.49555931e-25 -7.76339896e-26 8.78732725e-10] [ 1.49555762e-25 7.76342831e-26 -8.78732725e-10] [-1.49555931e-25 -7.76339896e-26 8.78732725e-10] [ 2.66626634e-26 1.38399374e-26 -1.56655642e-10] [-2.66616467e-26 -1.38405244e-26 1.56655642e-10] [ 2.66620138e-26 1.38398885e-26 -1.56655642e-10] [-2.66623810e-26 -1.38398396e-26 1.56655642e-10] [ 2.66627763e-26 1.38399374e-26 -1.56655642e-10] [-2.66617032e-26 -1.38404265e-26 1.56655642e-10] [-8.97577085e-26 -4.65932370e-26 5.27383456e-10] [ 8.97577227e-26 4.65934571e-26 -5.27383456e-10] [-8.97577085e-26 -4.65932370e-26 5.27383456e-10] [ 8.97577650e-26 4.65933348e-26 -5.27383456e-10] [-8.97575391e-26 -4.65933348e-26 5.27383456e-10] [ 8.97577368e-26 4.65933348e-26 -5.27383456e-10] [-2.56342474e-25 -1.33067799e-25 1.50617364e-09] [ 2.56342700e-25 1.33067604e-25 -1.50617364e-09] [-2.56342417e-25 -1.33067897e-25 1.50617364e-09] [ 2.56342756e-25 1.33067506e-25 -1.50617364e-09] [-2.56342361e-25 -1.33067799e-25 1.50617364e-09] [ 2.56342700e-25 1.33067604e-25 -1.50617364e-09]] stress = [ 2.80759517e-11 2.80759517e-11 -4.77349897e-11 -1.69870806e-27 -3.28881628e-27 1.07883121e-26] energy per atom = -6.536567527941567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0