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_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 15:45:40 -220.457391 0.4365 BFGS: 1 15:45:41 -220.484545 0.4343 BFGS: 2 15:45:41 -220.493127 0.4178 BFGS: 3 15:45:42 -220.497508 0.4012 BFGS: 4 15:45:42 -220.512761 0.3199 BFGS: 5 15:45:42 -220.523732 0.2380 BFGS: 6 15:45:42 -220.532630 0.1833 BFGS: 7 15:45:43 -220.540822 0.1453 BFGS: 8 15:45:43 -220.547220 0.1172 BFGS: 9 15:45:44 -220.549460 0.0480 BFGS: 10 15:45:44 -220.549777 0.0165 BFGS: 11 15:45:45 -220.549802 0.0125 BFGS: 12 15:45:45 -220.549809 0.0123 BFGS: 13 15:45:46 -220.549826 0.0110 BFGS: 14 15:45:46 -220.549853 0.0138 BFGS: 15 15:45:46 -220.549884 0.0137 BFGS: 16 15:45:47 -220.549899 0.0065 BFGS: 17 15:45:47 -220.549902 0.0010 BFGS: 18 15:45:48 -220.549902 0.0005 BFGS: 19 15:45:48 -220.549902 0.0000 BFGS: 20 15:45:49 -220.549902 0.0000 BFGS: 21 15:45:49 -220.549902 0.0000 BFGS: 22 15:45:49 -220.549902 0.0000 Minimization converged after 22 steps. Maximum force component: 8.0689921778014e-09 eV/Angstrom Maximum stress component: 9.60581351175039e-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 5.24999121e-01] [0.00000000e+00 1.01731947e-16 4.75000879e-01] [6.66666667e-01 3.33333333e-01 8.58332455e-01] [6.66666667e-01 3.33333333e-01 8.08334212e-01] [3.33333333e-01 6.66666667e-01 1.91665788e-01] [3.33333333e-01 6.66666667e-01 1.41667545e-01] [7.38768470e-18 0.00000000e+00 6.08335377e-01] [0.00000000e+00 1.01731947e-16 3.91664623e-01] [6.66666667e-01 3.33333333e-01 9.41668711e-01] [6.66666667e-01 3.33333333e-01 7.24997956e-01] [3.33333333e-01 6.66666667e-01 2.75002044e-01] [3.33333333e-01 6.66666667e-01 5.83312893e-02] [1.17652012e-17 0.00000000e+00 6.58333668e-01] [0.00000000e+00 1.01731947e-16 3.41666332e-01] [6.66666667e-01 3.33333333e-01 9.91667001e-01] [6.66666667e-01 3.33333333e-01 6.74999666e-01] [3.33333333e-01 6.66666667e-01 3.25000334e-01] [3.33333333e-01 6.66666667e-01 8.33299887e-03] [0.00000000e+00 0.00000000e+00 8.75000055e-01] [0.00000000e+00 0.00000000e+00 1.24999945e-01] [6.66666667e-01 3.33333333e-01 2.08333388e-01] [6.66666667e-01 3.33333333e-01 4.58333279e-01] [3.33333333e-01 6.66666667e-01 5.41666721e-01] [3.33333333e-01 6.66666667e-01 7.91666612e-01] [0.00000000e+00 0.00000000e+00 9.25001112e-01] [0.00000000e+00 0.00000000e+00 7.49988882e-02] [6.66666667e-01 3.33333333e-01 2.58334445e-01] [6.66666667e-01 3.33333333e-01 4.08332222e-01] [3.33333333e-01 6.66666667e-01 5.91667778e-01] [3.33333333e-01 6.66666667e-01 7.41665555e-01]] cellpar = Cell([[2.517038903238543, -1.5141282739285842e-19, 1.1258467248062556e-17], [-1.258519451619271, 2.179819632518299, -1.1270164638346071e-17], [-8.266283487533007e-17, -8.047257532225511e-17, 30.827735480132052]]) forces = [[ 1.11687025e-26 1.08722481e-26 -4.16501811e-09] [-1.11684819e-26 -1.08721526e-26 4.16501811e-09] [ 1.11687852e-26 1.08720093e-26 -4.16501811e-09] [-1.11684819e-26 -1.08719615e-26 4.16501811e-09] [ 1.11688128e-26 1.08721526e-26 -4.16501811e-09] [-1.11682613e-26 -1.08719615e-26 4.16501811e-09] [-1.51432861e-26 -1.47402442e-26 5.64703156e-09] [ 1.51439066e-26 1.47402203e-26 -5.64703156e-09] [-1.51430793e-26 -1.47403158e-26 5.64703156e-09] [ 1.51437411e-26 1.47402203e-26 -5.64703156e-09] [-1.51432999e-26 -1.47400292e-26 5.64703156e-09] [ 1.51437411e-26 1.47404114e-26 -5.64703156e-09] [ 2.16365752e-26 2.10634502e-26 -8.06899218e-09] [-2.16369889e-26 -2.10632591e-26 8.06899218e-09] [ 2.16366855e-26 2.10629248e-26 -8.06899218e-09] [-2.16367959e-26 -2.10630681e-26 8.06899218e-09] [ 2.16366580e-26 2.10633547e-26 -8.06899218e-09] [-2.16371268e-26 -2.10633069e-26 8.06899218e-09] [ 6.73075354e-27 6.55301035e-27 -2.51020536e-09] [-6.73033987e-27 -6.55301035e-27 2.51020536e-09] [ 6.73053292e-27 6.55301035e-27 -2.51020536e-09] [-6.73031230e-27 -6.55301035e-27 2.51020536e-09] [ 6.73053292e-27 6.55301035e-27 -2.51020536e-09] [-6.73031230e-27 -6.55301035e-27 2.51020536e-09] [-1.05384841e-26 -1.02590412e-26 3.93016341e-09] [ 1.05386220e-26 1.02594711e-26 -3.93016341e-09] [-1.05384565e-26 -1.02590890e-26 3.93016341e-09] [ 1.05387254e-26 1.02592442e-26 -3.93016341e-09] [-1.05386495e-26 -1.02592800e-26 3.93016341e-09] [ 1.05387323e-26 1.02592800e-26 -3.93016341e-09]] stress = [-2.34278767e-11 -2.34278767e-11 -9.60581351e-10 -1.48112303e-25 2.56360354e-25 -1.57798714e-28] energy per atom = -7.351663395634456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0