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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 15:44:58 -221.151143 0.5184 BFGS: 1 15:44:58 -221.177432 0.3290 BFGS: 2 15:44:58 -221.185514 0.3356 BFGS: 3 15:44:58 -221.188473 0.3173 BFGS: 4 15:44:58 -221.193238 0.2945 BFGS: 5 15:44:58 -221.204482 0.2205 BFGS: 6 15:44:58 -221.210112 0.2066 BFGS: 7 15:44:58 -221.215234 0.1334 BFGS: 8 15:44:58 -221.222028 0.1446 BFGS: 9 15:44:58 -221.227526 0.1228 BFGS: 10 15:44:58 -221.228746 0.0515 BFGS: 11 15:44:58 -221.228884 0.0261 BFGS: 12 15:44:58 -221.228912 0.0247 BFGS: 13 15:44:58 -221.228985 0.0256 BFGS: 14 15:44:58 -221.229110 0.0438 BFGS: 15 15:44:58 -221.229281 0.0477 BFGS: 16 15:44:58 -221.229391 0.0272 BFGS: 17 15:44:58 -221.229419 0.0062 BFGS: 18 15:44:58 -221.229421 0.0003 BFGS: 19 15:44:58 -221.229421 0.0000 BFGS: 20 15:44:58 -221.229421 0.0000 BFGS: 21 15:44:58 -221.229421 0.0000 BFGS: 22 15:44:58 -221.229421 0.0000 Minimization converged after 22 steps. Maximum force component: 3.481466448854626e-10 eV/Angstrom Maximum stress component: 7.206693846134653e-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'] 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([[2.5182137371573514, 5.760668468872437e-19, 1.0833575767307528e-17], [-1.2591068685786753, 2.180837068537215, -1.084101589691907e-17], [-8.789820072874972e-17, -7.74502110016293e-17, 30.841693596407207]]) forces = [[-7.20640509e-28 -6.35103375e-28 2.52906525e-10] [ 7.20337013e-28 6.35294528e-28 -2.52906525e-10] [-7.20557737e-28 -6.35294528e-28 2.52906525e-10] [ 7.20557737e-28 6.35103375e-28 -2.52906525e-10] [-7.20778462e-28 -6.35103375e-28 2.52906525e-10] [ 7.20668100e-28 6.35294528e-28 -2.52906525e-10] [-3.37942346e-28 -2.95646915e-28 1.18034972e-10] [ 3.37280173e-28 2.96220374e-28 -1.18034972e-10] [-3.37528488e-28 -2.95838068e-28 1.18034972e-10] [ 3.37500897e-28 2.95646915e-28 -1.18034972e-10] [-3.38163070e-28 -2.95646915e-28 1.18034972e-10] [ 3.37776803e-28 2.95742491e-28 -1.18034972e-10] [ 5.28782212e-28 4.65449144e-28 -1.85500216e-10] [-5.28892574e-28 -4.65831450e-28 1.85500216e-10] [ 5.29113299e-28 4.65449144e-28 -1.85500216e-10] [-5.29444385e-28 -4.65831450e-28 1.85500216e-10] [ 5.28768417e-28 4.64875685e-28 -1.85500216e-10] [-5.29775472e-28 -4.65831450e-28 1.85500216e-10] [-9.24108005e-28 -8.14406753e-28 3.24231370e-10] [ 9.23604478e-28 8.14120023e-28 -3.24231370e-10] [-9.24273549e-28 -8.14215600e-28 3.24231370e-10] [ 9.23611375e-28 8.14406753e-28 -3.24231370e-10] [-9.24052824e-28 -8.14215600e-28 3.24231370e-10] [ 9.23832100e-28 8.14215600e-28 -3.24231370e-10] [-9.92762682e-28 -8.73889758e-28 3.48146645e-10] [ 9.92873045e-28 8.73507452e-28 -3.48146645e-10] [-9.93093769e-28 -8.73889758e-28 3.48146645e-10] [ 9.92762682e-28 8.73794181e-28 -3.48146645e-10] [-9.92707501e-28 -8.73889758e-28 3.48146645e-10] [ 9.93314494e-28 8.73507452e-28 -3.48146645e-10]] stress = [-5.10479020e-11 -5.10479020e-11 -7.20669385e-11 -1.19364614e-26 2.03066105e-26 1.97974107e-26] energy per atom = -7.374314033582747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0