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_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 14:53:44 -243.738921 14.235932 BFGS: 1 14:53:44 -245.985849 14.201647 BFGS: 2 14:53:45 -248.112475 14.193549 BFGS: 3 14:53:45 -250.105307 14.393802 BFGS: 4 14:53:46 -252.326299 15.086516 BFGS: 5 14:53:47 -254.404882 14.880411 BFGS: 6 14:53:47 -256.263859 11.213385 BFGS: 7 14:53:48 -257.685369 4.721921 BFGS: 8 14:53:49 -256.374528 8.824404 BFGS: 9 14:53:49 -257.967919 3.717625 BFGS: 10 14:53:49 -257.852827 4.237730 BFGS: 11 14:53:50 -258.232613 2.953920 BFGS: 12 14:53:51 -258.016186 4.547830 BFGS: 13 14:53:51 -258.295743 1.193123 BFGS: 14 14:53:52 -258.304174 1.324797 BFGS: 15 14:53:52 -258.318249 1.028521 BFGS: 16 14:53:53 -258.344728 0.725496 BFGS: 17 14:53:53 -258.354852 0.500523 BFGS: 18 14:53:54 -258.358324 0.343842 BFGS: 19 14:53:55 -258.359440 0.175144 BFGS: 20 14:53:55 -258.359691 0.080386 BFGS: 21 14:53:56 -258.359852 0.052509 BFGS: 22 14:53:56 -258.360328 0.113455 BFGS: 23 14:53:56 -258.361061 0.151519 BFGS: 24 14:53:57 -258.362010 0.164265 BFGS: 25 14:53:57 -258.362548 0.093027 BFGS: 26 14:53:58 -258.362660 0.021144 BFGS: 27 14:53:58 -258.362667 0.001819 BFGS: 28 14:53:58 -258.362667 0.000189 BFGS: 29 14:53:59 -258.362667 0.000038 BFGS: 30 14:53:59 -258.362667 0.000008 BFGS: 31 14:53:59 -258.362667 0.000001 BFGS: 32 14:54:00 -258.362667 0.000000 BFGS: 33 14:54:00 -258.362667 0.000000 BFGS: 34 14:54:01 -258.362667 0.000000 BFGS: 35 14:54:01 -258.362667 0.000000 Minimization converged after 35 steps. Maximum force component: 3.194357733956213e-09 eV/Angstrom Maximum stress component: 1.1655655963619054e-09 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 5.24960250e-01] [0.00000000e+00 1.01731947e-16 4.75039750e-01] [6.66666667e-01 3.33333333e-01 8.58293583e-01] [6.66666667e-01 3.33333333e-01 8.08373083e-01] [3.33333333e-01 6.66666667e-01 1.91626917e-01] [3.33333333e-01 6.66666667e-01 1.41706417e-01] [7.38768470e-18 0.00000000e+00 6.08376734e-01] [0.00000000e+00 1.01731947e-16 3.91623266e-01] [6.66666667e-01 3.33333333e-01 9.41710067e-01] [6.66666667e-01 3.33333333e-01 7.24956599e-01] [3.33333333e-01 6.66666667e-01 2.75043401e-01] [3.33333333e-01 6.66666667e-01 5.82899327e-02] [1.17652012e-17 0.00000000e+00 6.58304198e-01] [0.00000000e+00 1.01731947e-16 3.41695802e-01] [6.66666667e-01 3.33333333e-01 9.91637532e-01] [6.66666667e-01 3.33333333e-01 6.75029135e-01] [3.33333333e-01 6.66666667e-01 3.24970865e-01] [3.33333333e-01 6.66666667e-01 8.36246844e-03] [0.00000000e+00 0.00000000e+00 8.75048804e-01] [0.00000000e+00 0.00000000e+00 1.24951196e-01] [6.66666667e-01 3.33333333e-01 2.08382138e-01] [6.66666667e-01 3.33333333e-01 4.58284529e-01] [3.33333333e-01 6.66666667e-01 5.41715471e-01] [3.33333333e-01 6.66666667e-01 7.91617862e-01] [0.00000000e+00 0.00000000e+00 9.24957530e-01] [0.00000000e+00 0.00000000e+00 7.50424699e-02] [6.66666667e-01 3.33333333e-01 2.58290863e-01] [6.66666667e-01 3.33333333e-01 4.08375803e-01] [3.33333333e-01 6.66666667e-01 5.91624197e-01] [3.33333333e-01 6.66666667e-01 7.41709137e-01]] cellpar = Cell([[2.5567660817053337, -6.751746857690336e-18, -2.3304375831827307e-17], [-1.2783830408526664, 2.214224378291218, 2.3433738547706652e-17], [-5.152150354540679e-16, 1.6925858610526224e-16, 31.396914874159]]) forces = [[ 1.57317037e-26 -5.16798373e-27 -9.58684602e-10] [-1.57316477e-26 5.16839615e-27 9.58684602e-10] [ 1.57317457e-26 -5.16817781e-27 -9.58684602e-10] [-1.57316477e-26 5.16839615e-27 9.58684602e-10] [ 1.57316477e-26 -5.16800799e-27 -9.58684602e-10] [-1.57317037e-26 5.16839615e-27 9.58684602e-10] [-4.92271329e-26 1.61721051e-26 2.99989517e-09] [ 4.92272519e-26 -1.61718261e-26 -2.99989517e-09] [-4.92272519e-26 1.61722142e-26 2.99989517e-09] [ 4.92272589e-26 -1.61718382e-26 -2.99989517e-09] [-4.92272589e-26 1.61722264e-26 2.99989517e-09] [ 4.92271469e-26 -1.61718382e-26 -2.99989517e-09] [-5.24194025e-26 1.72210457e-26 3.19435773e-09] [ 5.24194585e-26 -1.72211428e-26 -3.19435773e-09] [-5.24190103e-26 1.72209487e-26 3.19435773e-09] [ 5.24194585e-26 -1.72211428e-26 -3.19435773e-09] [-5.24194025e-26 1.72209487e-26 3.19435773e-09] [ 5.24192344e-26 -1.72209487e-26 -3.19435773e-09] [-4.48576337e-26 1.47366079e-26 2.73358364e-09] [ 4.48573256e-26 -1.47365594e-26 -2.73358364e-09] [-4.48576057e-26 1.47365594e-26 2.73358364e-09] [ 4.48574096e-26 -1.47366079e-26 -2.73358364e-09] [-4.48576267e-26 1.47365352e-26 2.73358364e-09] [ 4.48573816e-26 -1.47365594e-26 -2.73358364e-09] [ 4.77849135e-26 -1.56982712e-26 -2.91199603e-09] [-4.77848855e-26 1.56984168e-26 2.91199603e-09] [ 4.77850816e-26 -1.56983682e-26 -2.91199603e-09] [-4.77848855e-26 1.56982227e-26 2.91199603e-09] [ 4.77851026e-26 -1.56982591e-26 -2.91199603e-09] [-4.77848575e-26 1.56983682e-26 2.91199603e-09]] stress = [-1.16556560e-09 -1.16556560e-09 -1.14682838e-09 -1.08517294e-24 1.87144741e-24 -1.98328528e-25] energy per atom = -8.50385285619172 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0