element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:53 -41.359249 5.6918 BFGS: 1 16:42:53 -42.211567 3.4840 BFGS: 2 16:42:53 -42.497202 2.4704 BFGS: 3 16:42:53 -42.752589 2.1283 BFGS: 4 16:42:53 -42.966423 1.8868 BFGS: 5 16:42:53 -43.148583 1.6834 BFGS: 6 16:42:53 -43.304035 1.4991 BFGS: 7 16:42:53 -43.436992 1.3269 BFGS: 8 16:42:53 -43.550802 1.1634 BFGS: 9 16:42:53 -43.648016 1.0068 BFGS: 10 16:42:53 -43.730561 0.8559 BFGS: 11 16:42:53 -43.799905 0.7100 BFGS: 12 16:42:53 -43.857179 0.5682 BFGS: 13 16:42:53 -43.903279 0.5713 BFGS: 14 16:42:53 -43.938932 0.5552 BFGS: 15 16:42:53 -43.964772 0.5082 BFGS: 16 16:42:53 -43.981430 0.4160 BFGS: 17 16:42:53 -43.988880 0.2911 BFGS: 18 16:42:53 -43.993362 0.1669 BFGS: 19 16:42:53 -43.997299 0.0587 BFGS: 20 16:42:53 -43.998065 0.0529 BFGS: 21 16:42:53 -43.998181 0.0475 BFGS: 22 16:42:53 -43.998232 0.0451 BFGS: 23 16:42:53 -43.998420 0.0380 BFGS: 24 16:42:53 -43.998756 0.0451 BFGS: 25 16:42:53 -43.999347 0.0658 BFGS: 26 16:42:53 -43.999913 0.0572 BFGS: 27 16:42:53 -44.000167 0.0254 BFGS: 28 16:42:53 -44.000212 0.0161 BFGS: 29 16:42:53 -44.000224 0.0168 BFGS: 30 16:42:53 -44.000246 0.0183 BFGS: 31 16:42:53 -44.000295 0.0191 BFGS: 32 16:42:53 -44.000384 0.0257 BFGS: 33 16:42:53 -44.000491 0.0251 BFGS: 34 16:42:53 -44.000554 0.0126 BFGS: 35 16:42:53 -44.000567 0.0025 BFGS: 36 16:42:53 -44.000568 0.0002 BFGS: 37 16:42:53 -44.000568 0.0001 BFGS: 38 16:42:53 -44.000568 0.0000 BFGS: 39 16:42:53 -44.000568 0.0000 BFGS: 40 16:42:53 -44.000568 0.0000 BFGS: 41 16:42:53 -44.000568 0.0000 Minimization converged after 41 steps. Maximum force component: 7.355741127312856e-09 eV/Angstrom Maximum stress component: 8.693052570292887e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.92149862e-01 0.00000000e+00 2.01505446e-35] [4.07850138e-01 0.00000000e+00 4.65953107e-35] [9.21498617e-02 5.00000000e-01 1.40344842e-35] [9.07850138e-01 5.00000000e-01 4.89005650e-35] [6.93535852e-01 0.00000000e+00 5.00000000e-01] [3.06464148e-01 1.08430063e-36 5.00000000e-01] [1.93535852e-01 5.00000000e-01 5.00000000e-01] [8.06464148e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.581411027347066, -6.463377131269779e-36, 0.0], [8.230380486888552e-37, 2.738679590541556, 0.0], [0.0, 0.0, 2.7545678999931695]]) forces = [[ 6.82704404e-09 4.21960403e-33 3.39526707e-32] [-6.82704404e-09 -5.27450503e-33 -3.39526707e-32] [ 6.82704404e-09 1.58235151e-33 3.39526707e-32] [-6.82704404e-09 5.14201688e-45 -3.39526707e-32] [ 7.35574113e-09 -5.54022279e-45 -1.69763354e-32] [-7.35574113e-09 -2.70054658e-31 3.39526707e-32] [ 7.35574113e-09 6.75136644e-32 -3.39526707e-32] [-7.35574113e-09 -1.35027329e-31 3.39526707e-32]] stress = [1.48422867e-10 8.69305257e-10 7.79102855e-10 0.00000000e+00 0.00000000e+00 8.39151766e-33] energy per atom = -5.5000710013397605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0