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 15:54:12 -195.269038 0.991951 BFGS: 1 15:54:12 -195.336862 0.936752 BFGS: 2 15:54:12 -195.408772 0.859817 BFGS: 3 15:54:13 -195.493033 0.773234 BFGS: 4 15:54:13 -195.576388 0.736870 BFGS: 5 15:54:14 -195.659244 0.747078 BFGS: 6 15:54:14 -195.739139 0.709289 BFGS: 7 15:54:15 -195.813769 0.643362 BFGS: 8 15:54:15 -195.881374 0.560948 BFGS: 9 15:54:16 -195.940716 0.469222 BFGS: 10 15:54:16 -195.990971 0.381221 BFGS: 11 15:54:17 -196.031611 0.312735 BFGS: 12 15:54:17 -196.062298 0.239654 BFGS: 13 15:54:17 -196.082802 0.161228 BFGS: 14 15:54:18 -196.092942 0.074508 BFGS: 15 15:54:18 -196.094363 0.054151 BFGS: 16 15:54:18 -196.094927 0.056645 BFGS: 17 15:54:18 -196.095632 0.050912 BFGS: 18 15:54:19 -196.095787 0.044092 BFGS: 19 15:54:19 -196.095862 0.039136 BFGS: 20 15:54:19 -196.095957 0.034120 BFGS: 21 15:54:19 -196.096155 0.034612 BFGS: 22 15:54:20 -196.096450 0.047386 BFGS: 23 15:54:20 -196.096775 0.043524 BFGS: 24 15:54:20 -196.096964 0.022542 BFGS: 25 15:54:20 -196.097017 0.005212 BFGS: 26 15:54:20 -196.097025 0.000995 BFGS: 27 15:54:20 -196.097026 0.000513 BFGS: 28 15:54:20 -196.097026 0.000128 BFGS: 29 15:54:21 -196.097026 0.000017 BFGS: 30 15:54:21 -196.097026 0.000004 BFGS: 31 15:54:21 -196.097026 0.000001 BFGS: 32 15:54:22 -196.097026 0.000000 BFGS: 33 15:54:22 -196.097026 0.000000 BFGS: 34 15:54:23 -196.097026 0.000000 Minimization converged after 34 steps. Maximum force component: 1.8720155888403886e-09 eV/Angstrom Maximum stress component: 2.0746076308938217e-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([[2.57749653313892, -1.1569000461690096e-17, -4.573534588778533e-17], [-1.2887482665694596, 2.232177475864622, 4.593788803205059e-17], [-7.934785739128395e-16, 3.29901190449663e-16, 31.56775659781169]]) forces = [[-1.29353580e-26 5.37826630e-27 5.14638341e-10] [ 1.29354710e-26 -5.37807064e-27 -5.14638341e-10] [-1.29353015e-26 5.37816847e-27 5.14638341e-10] [ 1.29354710e-26 -5.37846195e-27 -5.14638341e-10] [-1.29353015e-26 5.37816847e-27 5.14638341e-10] [ 1.29353015e-26 -5.37836412e-27 -5.14638341e-10] [ 2.41073540e-27 -1.00224630e-27 -9.58800631e-11] [-2.41080600e-27 1.00200174e-27 9.58800631e-11] [ 2.41091896e-27 -1.00239304e-27 -9.58800631e-11] [-2.41035416e-27 1.00200174e-27 9.58800631e-11] [ 2.41103192e-27 -1.00258870e-27 -9.58800631e-11] [-2.40984584e-27 1.00209956e-27 9.58800631e-11] [-2.71490250e-27 1.12945207e-27 1.08000710e-10] [ 2.71337754e-27 -1.12837598e-27 -1.08000710e-10] [-2.71416826e-27 1.12818033e-27 1.08000710e-10] [ 2.71535434e-27 -1.12866946e-27 -1.08000710e-10] [-2.71416826e-27 1.12818033e-27 1.08000710e-10] [ 2.71518490e-27 -1.12837598e-27 -1.08000710e-10] [-4.70536857e-26 1.95634426e-26 1.87201559e-09] [ 4.70531209e-26 -1.95636383e-26 -1.87201559e-09] [-4.70532904e-26 1.95631491e-26 1.87201559e-09] [ 4.70536857e-26 -1.95634426e-26 -1.87201559e-09] [-4.70537422e-26 1.95634426e-26 1.87201559e-09] [ 4.70527256e-26 -1.95629535e-26 -1.87201559e-09] [ 2.65864815e-26 -1.10535990e-26 -1.05772124e-09] [-2.65859167e-26 1.10537946e-26 1.05772124e-09] [ 2.65868204e-26 -1.10537946e-26 -1.05772124e-09] [-2.65861427e-26 1.10539903e-26 1.05772124e-09] [ 2.65861991e-26 -1.10535011e-26 -1.05772124e-09] [-2.65863121e-26 1.10536968e-26 1.05772124e-09]] stress = [ 2.07460763e-10 2.07460763e-10 -7.86639849e-11 -1.16266835e-25 2.02851866e-25 -4.78328002e-26] energy per atom = -6.536567527941561 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0