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 15:48:47 -99.821080 8.936632 BFGS: 1 15:48:48 -101.147558 8.746281 BFGS: 2 15:48:49 -102.447054 8.670812 BFGS: 3 15:48:50 -103.768311 8.879227 BFGS: 4 15:48:50 -104.248328 6.010264 BFGS: 5 15:48:51 -104.362110 2.545709 BFGS: 6 15:48:52 -104.529680 3.106989 BFGS: 7 15:48:52 -104.379963 4.275354 BFGS: 8 15:48:53 -104.684062 2.051264 BFGS: 9 15:48:54 -104.739212 0.297966 BFGS: 10 15:48:54 -104.739812 0.429127 BFGS: 11 15:48:55 -104.740478 0.203623 BFGS: 12 15:48:56 -104.740655 0.149220 BFGS: 13 15:48:56 -104.741140 0.064921 BFGS: 14 15:48:57 -104.741257 0.102266 BFGS: 15 15:48:58 -104.741366 0.115316 BFGS: 16 15:48:58 -104.741551 0.095653 BFGS: 17 15:48:59 -104.741733 0.075350 BFGS: 18 15:49:00 -104.741805 0.029013 BFGS: 19 15:49:00 -104.741815 0.003761 BFGS: 20 15:49:01 -104.741816 0.000357 BFGS: 21 15:49:02 -104.741816 0.000023 BFGS: 22 15:49:02 -104.741816 0.000006 BFGS: 23 15:49:03 -104.741816 0.000000 BFGS: 24 15:49:04 -104.741816 0.000000 BFGS: 25 15:49:04 -104.741816 0.000000 Minimization converged after 25 steps. Maximum force component: 3.621746763256757e-09 eV/Angstrom Maximum stress component: 8.837570552316357e-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 3.19753732e-35 1.87649113e-01] [9.93997579e-35 0.00000000e+00 6.87649113e-01] [2.14830883e-35 0.00000000e+00 8.12350887e-01] [0.00000000e+00 2.00774691e-35 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([[2.566380035629418, -3.2717966458711677e-18, 9.851647387239584e-36], [-1.283190017814709, 2.2225503066202896, 2.012033265599139e-35], [4.630164992520264e-35, 1.4236595991129574e-34, 12.608623516603563]]) forces = [[ 1.26532305e-31 -7.30534603e-32 3.55839600e-09] [-1.47621022e-31 1.09580190e-31 3.55839600e-09] [-2.53064610e-31 -4.01780887e-44 -3.55839600e-09] [ 2.63608968e-31 -5.47900952e-32 -3.55839600e-09] [-1.68709740e-31 4.38320762e-31 -3.62174676e-09] [-6.32661524e-32 1.09580190e-31 -3.62174676e-09] [-1.68709740e-31 1.46106921e-31 3.62174676e-09] [-7.80282547e-31 1.82633651e-31 3.62174676e-09] [-3.58508197e-31 3.28740571e-31 -3.78776505e-10] [ 8.22459982e-31 -3.28740571e-31 -3.78776505e-10] [ 4.00685632e-31 -3.28740571e-31 3.78776505e-10] [-4.63951785e-31 2.19160381e-31 3.78776505e-10]] stress = [ 8.03055161e-10 8.03055161e-10 8.83757055e-10 1.17292411e-33 -2.30432596e-42 5.90069450e-26] energy per atom = -8.553738432192258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0