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 15:52:10 -220.457391 0.436520 BFGS: 1 15:52:11 -220.484545 0.434335 BFGS: 2 15:52:11 -220.493127 0.417796 BFGS: 3 15:52:11 -220.497508 0.401170 BFGS: 4 15:52:12 -220.512761 0.319871 BFGS: 5 15:52:13 -220.523732 0.237961 BFGS: 6 15:52:14 -220.532630 0.183320 BFGS: 7 15:52:14 -220.540822 0.145258 BFGS: 8 15:52:15 -220.547220 0.117200 BFGS: 9 15:52:16 -220.549460 0.048048 BFGS: 10 15:52:16 -220.549777 0.016508 BFGS: 11 15:52:16 -220.549802 0.012510 BFGS: 12 15:52:17 -220.549809 0.012298 BFGS: 13 15:52:17 -220.549826 0.010952 BFGS: 14 15:52:18 -220.549853 0.013772 BFGS: 15 15:52:19 -220.549884 0.013689 BFGS: 16 15:52:19 -220.549899 0.006463 BFGS: 17 15:52:19 -220.549902 0.000977 BFGS: 18 15:52:20 -220.549902 0.000476 BFGS: 19 15:52:20 -220.549902 0.000013 BFGS: 20 15:52:20 -220.549902 0.000000 BFGS: 21 15:52:20 -220.549902 0.000000 BFGS: 22 15:52:20 -220.549902 0.000000 Minimization converged after 22 steps. Maximum force component: 8.068749017744785e-09 eV/Angstrom Maximum stress component: 9.605841716858302e-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([[2.5170389032385425, 6.069687369474442e-19, 1.1258467248062738e-17], [-1.2585194516192708, 2.1798196325182992, -1.1270164638346766e-17], [-8.26628348753277e-17, -8.047257532226416e-17, 30.82773548013205]]) forces = [[ 1.11685202e-26 1.08715692e-26 -4.16486782e-09] [-1.11687959e-26 -1.08716647e-26 4.16486782e-09] [ 1.11688511e-26 1.08715692e-26 -4.16486782e-09] [-1.11680789e-26 -1.08723335e-26 4.16486782e-09] [ 1.11687408e-26 1.08717603e-26 -4.16486782e-09] [-1.11684650e-26 -1.08712826e-26 4.16486782e-09] [-1.51442278e-26 -1.47405002e-26 5.64712048e-09] [ 1.51435383e-26 1.47400703e-26 -5.64712048e-09] [-1.51437590e-26 -1.47404524e-26 5.64712048e-09] [ 1.51434280e-26 1.47404524e-26 -5.64712048e-09] [-1.51442002e-26 -1.47404524e-26 5.64712048e-09] [ 1.51435383e-26 1.47400703e-26 -5.64712048e-09] [ 2.16356750e-26 2.10630065e-26 -8.06874902e-09] [-2.16352338e-26 -2.10626244e-26 8.06874902e-09] [ 2.16353441e-26 2.10631976e-26 -8.06874902e-09] [-2.16354544e-26 -2.10626244e-26 8.06874902e-09] [ 2.16352889e-26 2.10631020e-26 -8.06874902e-09] [-2.16355647e-26 -2.10624333e-26 8.06874902e-09] [ 6.73129238e-27 6.55353492e-27 -2.51040631e-09] [-6.73145784e-27 -6.55248407e-27 2.51040631e-09] [ 6.73101660e-27 6.55382151e-27 -2.51040631e-09] [-6.73107176e-27 -6.55315279e-27 2.51040631e-09] [ 6.73134753e-27 6.55286619e-27 -2.51040631e-09] [-6.73079598e-27 -6.55363045e-27 2.51040631e-09] [-1.05383366e-26 -1.02593244e-26 3.93018042e-09] [ 1.05381436e-26 1.02596588e-26 -3.93018042e-09] [-1.05385572e-26 -1.02597066e-26 3.93018042e-09] [ 1.05381160e-26 1.02597066e-26 -3.93018042e-09] [-1.05385435e-26 -1.02596349e-26 3.93018042e-09] [ 1.05382263e-26 1.02593244e-26 -3.93018042e-09]] stress = [-2.34273409e-11 -2.34273409e-11 -9.60584172e-10 -1.48112734e-25 2.56361113e-25 -4.69580311e-27] energy per atom = -7.3516633956344615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0