element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 10:54:31 -221.048656 0.395225 BFGS: 1 10:54:31 -221.074362 0.322341 BFGS: 2 10:54:31 -221.081117 0.314667 BFGS: 3 10:54:32 -221.083465 0.303585 BFGS: 4 10:54:32 -221.094248 0.229354 BFGS: 5 10:54:32 -221.098388 0.188174 BFGS: 6 10:54:32 -221.104122 0.126857 BFGS: 7 10:54:33 -221.109950 0.144819 BFGS: 8 10:54:33 -221.114292 0.102120 BFGS: 9 10:54:33 -221.115331 0.027636 BFGS: 10 10:54:33 -221.115424 0.002893 BFGS: 11 10:54:34 -221.115426 0.000896 BFGS: 12 10:54:34 -221.115426 0.000844 BFGS: 13 10:54:34 -221.115426 0.000823 BFGS: 14 10:54:34 -221.115426 0.000560 BFGS: 15 10:54:35 -221.115426 0.000582 BFGS: 16 10:54:35 -221.115426 0.000217 BFGS: 17 10:54:35 -221.115426 0.000031 BFGS: 18 10:54:35 -221.115426 0.000001 BFGS: 19 10:54:36 -221.115426 0.000000 BFGS: 20 10:54:36 -221.115426 0.000000 BFGS: 21 10:54:36 -221.115426 0.000000 Minimization converged after 21 steps. Maximum force component: 9.099566230149262e-09 eV/Angstrom Maximum stress component: 1.1778444215073557e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5212787151938194, -1.4987981611090615e-20, 9.889170718156164e-18], [-1.2606393575969093, 2.1834914173788365, -9.885668109958787e-18], [-9.995121293897867e-17, -7.04904910698511e-17, 30.87923175807126]]) forces = [[ 2.94524824e-26 2.07735513e-26 -9.09956623e-09] [-2.94535874e-26 -2.07723073e-26 9.09956623e-09] [ 2.94529797e-26 2.07726901e-26 -9.09956623e-09] [-2.94529797e-26 -2.07726901e-26 9.09956623e-09] [ 2.94534217e-26 2.07723073e-26 -9.09956623e-09] [-2.94525377e-26 -2.07724987e-26 9.09956623e-09] [ 3.64722177e-27 2.57139150e-27 -1.12668138e-09] [-3.64700078e-27 -2.57215704e-27 1.12668138e-09] [ 3.64711128e-27 2.57158289e-27 -1.12668138e-09] [-3.64705603e-27 -2.57215704e-27 1.12668138e-09] [ 3.64711128e-27 2.57158289e-27 -1.12668138e-09] [-3.64700078e-27 -2.57215704e-27 1.12668138e-09] [-3.94989230e-28 -2.79610908e-28 1.22319340e-10] [ 3.95154975e-28 2.79993679e-28 -1.22319340e-10] [-3.94882186e-28 -2.79802293e-28 1.22319340e-10] [ 3.94933981e-28 2.79610908e-28 -1.22319340e-10] [-3.95237847e-28 -2.79419522e-28 1.22319340e-10] [ 3.94422935e-28 2.79874063e-28 -1.22319340e-10] [-7.32682307e-27 -5.16557622e-27 2.26326377e-09] [ 7.32870151e-27 5.16500207e-27 -2.26326377e-09] [-7.32715456e-27 -5.16691592e-27 2.26326377e-09] [ 7.32781754e-27 5.16538484e-27 -2.26326377e-09] [-7.32754129e-27 -5.16557622e-27 2.26326377e-09] [ 7.32693356e-27 5.16500207e-27 -2.26326377e-09] [-7.10873463e-27 -5.01377510e-27 2.19626238e-09] [ 7.10939761e-27 5.01320094e-27 -2.19626238e-09] [-7.10939761e-27 -5.01358371e-27 2.19626238e-09] [ 7.10877607e-27 5.01379902e-27 -2.19626238e-09] [-7.10884513e-27 -5.01377510e-27 2.19626238e-09] [ 7.10941143e-27 5.01315309e-27 -2.19626238e-09]] stress = [-1.17784442e-10 -1.17784442e-10 -6.10820087e-12 -1.40612289e-27 1.58853673e-27 5.24939196e-26] energy per atom = -7.370514209744422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0