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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 16:46:22 -221.691236 0.474943 BFGS: 1 16:46:22 -221.719109 0.471976 BFGS: 2 16:46:23 -221.728799 0.453552 BFGS: 3 16:46:23 -221.734293 0.434095 BFGS: 4 16:46:24 -221.751771 0.353032 BFGS: 5 16:46:24 -221.765269 0.271410 BFGS: 6 16:46:24 -221.776186 0.211685 BFGS: 7 16:46:24 -221.785375 0.146270 BFGS: 8 16:46:24 -221.793250 0.133945 BFGS: 9 16:46:24 -221.797264 0.087672 BFGS: 10 16:46:25 -221.798355 0.022927 BFGS: 11 16:46:25 -221.798470 0.012464 BFGS: 12 16:46:25 -221.798483 0.012646 BFGS: 13 16:46:25 -221.798489 0.012247 BFGS: 14 16:46:25 -221.798545 0.006518 BFGS: 15 16:46:25 -221.798570 0.005157 BFGS: 16 16:46:25 -221.798581 0.002335 BFGS: 17 16:46:26 -221.798582 0.001265 BFGS: 18 16:46:26 -221.798582 0.000133 BFGS: 19 16:46:26 -221.798582 0.000005 BFGS: 20 16:46:26 -221.798582 0.000001 BFGS: 21 16:46:26 -221.798582 0.000000 BFGS: 22 16:46:26 -221.798582 0.000000 Minimization converged after 22 steps. Maximum force component: 2.4276656116507364e-09 eV/Angstrom Maximum stress component: 1.8178552682507382e-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 5.24999292e-01] [0.00000000e+00 1.01731947e-16 4.75000708e-01] [6.66666667e-01 3.33333333e-01 8.58332626e-01] [6.66666667e-01 3.33333333e-01 8.08334041e-01] [3.33333333e-01 6.66666667e-01 1.91665959e-01] [3.33333333e-01 6.66666667e-01 1.41667374e-01] [7.38768470e-18 0.00000000e+00 6.08335118e-01] [0.00000000e+00 1.01731947e-16 3.91664882e-01] [6.66666667e-01 3.33333333e-01 9.41668451e-01] [6.66666667e-01 3.33333333e-01 7.24998215e-01] [3.33333333e-01 6.66666667e-01 2.75001785e-01] [3.33333333e-01 6.66666667e-01 5.83315488e-02] [1.17652012e-17 0.00000000e+00 6.58333625e-01] [0.00000000e+00 1.01731947e-16 3.41666375e-01] [6.66666667e-01 3.33333333e-01 9.91666959e-01] [6.66666667e-01 3.33333333e-01 6.74999708e-01] [3.33333333e-01 6.66666667e-01 3.25000292e-01] [3.33333333e-01 6.66666667e-01 8.33304122e-03] [0.00000000e+00 0.00000000e+00 8.75000124e-01] [0.00000000e+00 0.00000000e+00 1.24999876e-01] [6.66666667e-01 3.33333333e-01 2.08333457e-01] [6.66666667e-01 3.33333333e-01 4.58333210e-01] [3.33333333e-01 6.66666667e-01 5.41666790e-01] [3.33333333e-01 6.66666667e-01 7.91666543e-01] [0.00000000e+00 0.00000000e+00 9.25000985e-01] [0.00000000e+00 0.00000000e+00 7.49990148e-02] [6.66666667e-01 3.33333333e-01 2.58334319e-01] [6.66666667e-01 3.33333333e-01 4.08332348e-01] [3.33333333e-01 6.66666667e-01 5.91667652e-01] [3.33333333e-01 6.66666667e-01 7.41665681e-01]] cellpar = Cell([[2.5150227202440574, 2.7140703086920205e-18, 1.1811826402688395e-17], [-1.2575113601220282, 2.178073566826395, -1.1830755723704318e-17], [-7.563542552279252e-17, -8.453031847407355e-17, 30.80316499821755]]) forces = [[ 5.96149129e-27 6.66125785e-27 -2.42766561e-09] [-5.96110552e-27 -6.66202149e-27 2.42766561e-09] [ 5.96105040e-27 6.66192604e-27 -2.42766561e-09] [-5.96099529e-27 -6.66202149e-27 2.42766561e-09] [ 5.96138107e-27 6.66125785e-27 -2.42766561e-09] [-5.96116063e-27 -6.66202149e-27 2.42766561e-09] [ 4.10482623e-27 4.58740581e-27 -1.67170266e-09] [-4.10477112e-27 -4.58750126e-27 1.67170266e-09] [ 4.10501912e-27 4.58754899e-27 -1.67170266e-09] [-4.10488134e-27 -4.58769217e-27 1.67170266e-09] [ 4.10457823e-27 4.58769217e-27 -1.67170266e-09] [-4.10455067e-27 -4.58769217e-27 1.67170266e-09] [-2.79075729e-27 -3.11981414e-27 1.13675022e-09] [ 2.79158740e-27 3.11938459e-27 -1.13675022e-09] [-2.79089507e-27 -3.12005277e-27 1.13675022e-09] [ 2.79213507e-27 3.11885958e-27 -1.13675022e-09] [-2.79072973e-27 -3.11986186e-27 1.13675022e-09] [ 2.79199729e-27 3.11890731e-27 -1.13675022e-09] [-3.90259395e-27 -4.36133511e-27 1.58925208e-09] [ 3.90223229e-27 4.36123965e-27 -1.58925208e-09] [-3.90264907e-27 -4.36123965e-27 1.58925208e-09] [ 3.90222540e-27 4.36123965e-27 -1.58925208e-09] [-3.90204284e-27 -4.36123965e-27 1.58925208e-09] [ 3.90231840e-27 4.36123965e-27 -1.58925208e-09] [ 8.88793550e-28 9.94007417e-28 -3.62080893e-10] [-8.88821106e-28 -9.93434685e-28 3.62080893e-10] [ 8.88848662e-28 9.93816506e-28 -3.62080893e-10] [-8.88407772e-28 -9.94007417e-28 3.62080893e-10] [ 8.89069106e-28 9.94007417e-28 -3.62080893e-10] [-8.88517994e-28 -9.93816506e-28 3.62080893e-10]] stress = [ 1.81785527e-10 1.81785527e-10 -6.60386855e-12 -4.32823300e-28 2.05998758e-27 -9.47181276e-26] energy per atom = -7.393286067136377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0