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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== 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 15:46:47 -195.269038 0.9920 BFGS: 1 15:46:47 -195.336862 0.9368 BFGS: 2 15:46:47 -195.408772 0.8598 BFGS: 3 15:46:47 -195.493033 0.7732 BFGS: 4 15:46:47 -195.576388 0.7369 BFGS: 5 15:46:47 -195.659244 0.7471 BFGS: 6 15:46:47 -195.739139 0.7093 BFGS: 7 15:46:47 -195.813769 0.6434 BFGS: 8 15:46:47 -195.881374 0.5609 BFGS: 9 15:46:47 -195.940716 0.4692 BFGS: 10 15:46:47 -195.990971 0.3812 BFGS: 11 15:46:47 -196.031611 0.3127 BFGS: 12 15:46:47 -196.062298 0.2397 BFGS: 13 15:46:47 -196.082802 0.1612 BFGS: 14 15:46:47 -196.092942 0.0745 BFGS: 15 15:46:47 -196.094363 0.0542 BFGS: 16 15:46:47 -196.094927 0.0566 BFGS: 17 15:46:47 -196.095632 0.0509 BFGS: 18 15:46:47 -196.095787 0.0441 BFGS: 19 15:46:47 -196.095862 0.0391 BFGS: 20 15:46:47 -196.095957 0.0341 BFGS: 21 15:46:47 -196.096155 0.0346 BFGS: 22 15:46:47 -196.096450 0.0474 BFGS: 23 15:46:47 -196.096775 0.0435 BFGS: 24 15:46:47 -196.096964 0.0225 BFGS: 25 15:46:47 -196.097017 0.0052 BFGS: 26 15:46:47 -196.097025 0.0010 BFGS: 27 15:46:47 -196.097026 0.0005 BFGS: 28 15:46:47 -196.097026 0.0001 BFGS: 29 15:46:47 -196.097026 0.0000 BFGS: 30 15:46:47 -196.097026 0.0000 BFGS: 31 15:46:47 -196.097026 0.0000 BFGS: 32 15:46:47 -196.097026 0.0000 BFGS: 33 15:46:48 -196.097026 0.0000 BFGS: 34 15:46:48 -196.097026 0.0000 Minimization converged after 34 steps. Maximum force component: 1.8720504683470795e-09 eV/Angstrom Maximum stress component: 2.0746276613957402e-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 = [[1.18311035e-31 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([[2.5774965331389197, -1.403651708725762e-17, -4.6277529138297236e-17], [-1.2887482665694594, 2.232177475864624, 4.648007128256524e-17], [-8.001461473860134e-16, 3.3375071578927966e-16, 31.567756597811684]]) forces = [[-1.30433422e-26 5.44034785e-27 5.14606792e-10] [ 1.30430316e-26 -5.44069024e-27 -5.14606792e-10] [-1.30430316e-26 5.44088590e-27 5.14606792e-10] [ 1.30430316e-26 -5.44069024e-27 -5.14606792e-10] [-1.30432575e-26 5.44069024e-27 5.14606792e-10] [ 1.30431446e-26 -5.44059242e-27 -5.14606792e-10] [ 2.42991253e-27 -1.01387396e-27 -9.58415847e-11] [-2.43025141e-27 1.01358048e-27 9.58415847e-11] [ 2.42991253e-27 -1.01387396e-27 -9.58415847e-11] [-2.42929125e-27 1.01348266e-27 9.58415847e-11] [ 2.42996901e-27 -1.01348266e-27 -9.58415847e-11] [-2.42979957e-27 1.01377614e-27 9.58415847e-11] [-2.74008753e-27 1.14249268e-27 1.08080989e-10] [ 2.73986161e-27 -1.14210138e-27 -1.08080989e-10] [-2.73918385e-27 1.14210138e-27 1.08080989e-10] [ 2.73918385e-27 -1.14249268e-27 -1.08080989e-10] [-2.73980513e-27 1.14239486e-27 1.08080989e-10] [ 2.73963569e-27 -1.14190573e-27 -1.08080989e-10] [-4.74517744e-26 1.97918984e-26 1.87205047e-09] [ 4.74514849e-26 -1.97928033e-26 -1.87205047e-09] [-4.74515484e-26 1.97922897e-26 1.87205047e-09] [ 4.74513225e-26 -1.97926810e-26 -1.87205047e-09] [-4.74510966e-26 1.97924854e-26 1.87205047e-09] [ 4.74505318e-26 -1.97922897e-26 -1.87205047e-09] [ 2.68113050e-26 -1.11829509e-26 -1.05778384e-09] [-2.68113333e-26 1.11831466e-26 1.05778384e-09] [ 2.68112485e-26 -1.11828531e-26 -1.05778384e-09] [-2.68115874e-26 1.11834401e-26 1.05778384e-09] [ 2.68117427e-26 -1.11832200e-26 -1.05778384e-09] [-2.68117004e-26 1.11834401e-26 1.05778384e-09]] stress = [ 2.07462766e-10 2.07462766e-10 -7.86623933e-11 -1.17249089e-25 2.04553202e-25 -9.07541435e-26] energy per atom = -6.536567527941562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0