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 16:54:34 -41.359249 5.691817 BFGS: 1 16:54:34 -42.211567 3.483975 BFGS: 2 16:54:34 -42.497202 2.470394 BFGS: 3 16:54:34 -42.752589 2.128261 BFGS: 4 16:54:34 -42.966423 1.886813 BFGS: 5 16:54:34 -43.148583 1.683374 BFGS: 6 16:54:34 -43.304035 1.499109 BFGS: 7 16:54:34 -43.436992 1.326881 BFGS: 8 16:54:34 -43.550802 1.163390 BFGS: 9 16:54:34 -43.648016 1.006800 BFGS: 10 16:54:34 -43.730561 0.855932 BFGS: 11 16:54:34 -43.799905 0.709956 BFGS: 12 16:54:35 -43.857179 0.568244 BFGS: 13 16:54:35 -43.903279 0.571253 BFGS: 14 16:54:35 -43.938932 0.555219 BFGS: 15 16:54:35 -43.964772 0.508214 BFGS: 16 16:54:35 -43.981430 0.416041 BFGS: 17 16:54:35 -43.988880 0.291068 BFGS: 18 16:54:35 -43.993362 0.166949 BFGS: 19 16:54:35 -43.997299 0.058679 BFGS: 20 16:54:35 -43.998065 0.052901 BFGS: 21 16:54:35 -43.998181 0.047501 BFGS: 22 16:54:35 -43.998232 0.045103 BFGS: 23 16:54:35 -43.998420 0.038037 BFGS: 24 16:54:35 -43.998756 0.045133 BFGS: 25 16:54:35 -43.999347 0.065830 BFGS: 26 16:54:35 -43.999913 0.057176 BFGS: 27 16:54:35 -44.000167 0.025406 BFGS: 28 16:54:35 -44.000212 0.016111 BFGS: 29 16:54:35 -44.000224 0.016836 BFGS: 30 16:54:35 -44.000246 0.018341 BFGS: 31 16:54:35 -44.000295 0.019123 BFGS: 32 16:54:35 -44.000384 0.025734 BFGS: 33 16:54:35 -44.000491 0.025113 BFGS: 34 16:54:35 -44.000554 0.012599 BFGS: 35 16:54:35 -44.000567 0.002478 BFGS: 36 16:54:35 -44.000568 0.000232 BFGS: 37 16:54:35 -44.000568 0.000055 BFGS: 38 16:54:36 -44.000568 0.000020 BFGS: 39 16:54:36 -44.000568 0.000003 BFGS: 40 16:54:36 -44.000568 0.000000 BFGS: 41 16:54:36 -44.000568 0.000000 Minimization converged after 41 steps. Maximum force component: 7.355748010695606e-09 eV/Angstrom Maximum stress component: 8.693052033244049e-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 0.00000000e+00] [4.07850138e-01 0.00000000e+00 4.62762739e-35] [9.21498617e-02 5.00000000e-01 0.00000000e+00] [9.07850138e-01 5.00000000e-01 2.85858186e-35] [6.93535852e-01 0.00000000e+00 5.00000000e-01] [3.06464148e-01 0.00000000e+00 5.00000000e-01] [1.93535852e-01 5.00000000e-01 5.00000000e-01] [8.06464148e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.581411027347043, -9.535125475238397e-36, 0.0], [8.824875043889757e-37, 2.73867959054156, 0.0], [0.0, 0.0, 2.7545678999931718]]) forces = [[ 6.82701828e-09 2.10980201e-33 0.00000000e+00] [-6.82701828e-09 -1.05490101e-33 0.00000000e+00] [ 6.82701828e-09 2.10980201e-33 3.39526707e-32] [-6.82701828e-09 -1.05490101e-33 -6.79053415e-32] [ 7.35574801e-09 6.75136644e-32 0.00000000e+00] [-7.35574801e-09 -6.75136644e-32 0.00000000e+00] [ 7.35574801e-09 6.75136644e-32 -3.39526707e-32] [-7.35574801e-09 -6.75136644e-32 6.79053415e-32]] stress = [ 1.48420781e-10 8.69305203e-10 7.79101950e-10 0.00000000e+00 0.00000000e+00 -1.92955892e-47] energy per atom = -5.500071001339763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0