element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 17:47:35 -99.821080 8.936632 BFGS: 1 17:47:35 -101.147558 8.746281 BFGS: 2 17:47:36 -102.447054 8.670812 BFGS: 3 17:47:36 -103.768311 8.879227 BFGS: 4 17:47:36 -104.248328 6.010264 BFGS: 5 17:47:36 -104.362110 2.545709 BFGS: 6 17:47:37 -104.529680 3.106989 BFGS: 7 17:47:37 -104.379963 4.275354 BFGS: 8 17:47:37 -104.684062 2.051264 BFGS: 9 17:47:38 -104.739212 0.297966 BFGS: 10 17:47:38 -104.739812 0.429127 BFGS: 11 17:47:38 -104.740478 0.203623 BFGS: 12 17:47:38 -104.740655 0.149220 BFGS: 13 17:47:39 -104.741140 0.064921 BFGS: 14 17:47:39 -104.741257 0.102266 BFGS: 15 17:47:39 -104.741366 0.115316 BFGS: 16 17:47:40 -104.741551 0.095653 BFGS: 17 17:47:40 -104.741733 0.075350 BFGS: 18 17:47:40 -104.741805 0.029013 BFGS: 19 17:47:41 -104.741815 0.003761 BFGS: 20 17:47:41 -104.741816 0.000357 BFGS: 21 17:47:41 -104.741816 0.000023 BFGS: 22 17:47:42 -104.741816 0.000006 BFGS: 23 17:47:42 -104.741816 0.000000 BFGS: 24 17:47:42 -104.741816 0.000000 BFGS: 25 17:47:43 -104.741816 0.000000 Minimization converged after 25 steps. Maximum force component: 3.6219250302178654e-09 eV/Angstrom Maximum stress component: 8.835158004023082e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 1.87649113e-01] [0.00000000e+00 0.00000000e+00 6.87649113e-01] [2.07627313e-35 1.43523912e-34 8.12350887e-01] [1.19382455e-34 1.58830813e-34 3.12350887e-01] [3.33333333e-01 6.66666667e-01 5.20868716e-01] [6.66666667e-01 3.33333333e-01 2.08687160e-02] [6.66666667e-01 3.33333333e-01 4.79131284e-01] [3.33333333e-01 6.66666667e-01 9.79131284e-01] [3.33333333e-01 6.66666667e-01 6.45718751e-01] [6.66666667e-01 3.33333333e-01 1.45718751e-01] [6.66666667e-01 3.33333333e-01 3.54281249e-01] [3.33333333e-01 6.66666667e-01 8.54281249e-01]] cellpar = Cell([[2.5663800356294173, -3.2755818661685064e-18, 6.299978548474469e-36], [-1.2831900178147086, 2.222550306620288, 1.3116112098455626e-35], [4.37278320904201e-35, 1.2662468757777037e-34, 12.608623516603565]]) forces = [[-2.31975892e-31 -3.65267301e-32 3.55806450e-09] [-4.34954798e-32 -7.07705396e-32 3.55806450e-09] [-1.47621022e-31 -3.65267301e-32 -3.55806450e-09] [-1.23423011e-44 1.46106921e-31 -3.55806450e-09] [-2.10887175e-31 -3.65267301e-31 -3.62192503e-09] [ 2.31975892e-31 -4.01794032e-31 -3.62192503e-09] [ 2.10887175e-31 3.65267301e-31 3.62192503e-09] [-2.10887175e-31 3.65267301e-31 3.62192503e-09] [ 5.58851013e-31 -3.83530666e-31 -3.79365742e-10] [-2.95242045e-31 7.30534603e-32 -3.79365742e-10] [-7.59193829e-31 4.38320762e-31 3.79365742e-10] [ 4.63951785e-31 -2.19160381e-31 3.79365742e-10]] stress = [ 8.02811144e-10 8.02811144e-10 8.83515800e-10 2.93231022e-34 -5.07891042e-34 1.41156788e-25] energy per atom = -8.55373843219226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0