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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 15:25:51 -65.699890 2.241011 BFGS: 1 15:25:51 -65.909599 2.123702 BFGS: 2 15:25:51 -66.211169 1.967817 BFGS: 3 15:25:51 -66.491089 1.825863 BFGS: 4 15:25:51 -66.751673 1.699630 BFGS: 5 15:25:51 -66.993436 1.572042 BFGS: 6 15:25:51 -67.216644 1.445458 BFGS: 7 15:25:51 -67.421615 1.321043 BFGS: 8 15:25:51 -67.608741 1.199798 BFGS: 9 15:25:51 -67.778448 1.085736 BFGS: 10 15:25:51 -67.931182 0.974704 BFGS: 11 15:25:51 -68.067391 0.866590 BFGS: 12 15:25:51 -68.187517 0.761308 BFGS: 13 15:25:51 -68.291996 0.658784 BFGS: 14 15:25:51 -68.381253 0.558949 BFGS: 15 15:25:51 -68.455709 0.461744 BFGS: 16 15:25:51 -68.515773 0.367112 BFGS: 17 15:25:51 -68.561849 0.275000 BFGS: 18 15:25:51 -68.594338 0.185363 BFGS: 19 15:25:51 -68.613640 0.098168 BFGS: 20 15:25:51 -68.620172 0.023327 BFGS: 21 15:25:51 -68.620198 0.025415 BFGS: 22 15:25:51 -68.620253 0.027299 BFGS: 23 15:25:51 -68.620314 0.026339 BFGS: 24 15:25:51 -68.620378 0.022194 BFGS: 25 15:25:51 -68.620444 0.020167 BFGS: 26 15:25:51 -68.620533 0.020004 BFGS: 27 15:25:51 -68.620644 0.014195 BFGS: 28 15:25:51 -68.620728 0.006154 BFGS: 29 15:25:51 -68.620755 0.002220 BFGS: 30 15:25:51 -68.620758 0.000799 BFGS: 31 15:25:51 -68.620758 0.000360 BFGS: 32 15:25:51 -68.620758 0.000174 BFGS: 33 15:25:51 -68.620758 0.000037 BFGS: 34 15:25:51 -68.620758 0.000014 BFGS: 35 15:25:51 -68.620758 0.000003 BFGS: 36 15:25:51 -68.620758 0.000001 BFGS: 37 15:25:51 -68.620758 0.000000 BFGS: 38 15:25:51 -68.620758 0.000000 BFGS: 39 15:25:51 -68.620758 0.000000 Minimization converged after 39 steps. Maximum force component: 4.353381544142111e-09 eV/Angstrom Maximum stress component: 1.7710862513628255e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.03849879e-34 2.39981218e-35 1.87500000e-01] [5.34805619e-35 1.57055784e-34 6.87500000e-01] [0.00000000e+00 0.00000000e+00 8.12500000e-01] [0.00000000e+00 0.00000000e+00 3.12500000e-01] [3.33333333e-01 6.66666667e-01 5.20833333e-01] [6.66666667e-01 3.33333333e-01 2.08333334e-02] [6.66666667e-01 3.33333333e-01 4.79166667e-01] [3.33333333e-01 6.66666667e-01 9.79166667e-01] [3.33333333e-01 6.66666667e-01 6.45833333e-01] [6.66666667e-01 3.33333333e-01 1.45833333e-01] [6.66666667e-01 3.33333333e-01 3.54166667e-01] [3.33333333e-01 6.66666667e-01 8.54166667e-01]] cellpar = Cell([[2.730863876482283, 1.8872367240674606e-17, 5.019552171229281e-33], [-1.3654319382411415, 2.364997491310908, 1.0039483269460186e-32], [2.4693551639228583e-32, 7.127948177401343e-32, 13.378446112330858]]) forces = [[-8.03534530e-42 1.55471172e-31 -4.35338154e-09] [-1.79522646e-31 3.10942344e-31 -4.35338154e-09] [-1.79522646e-31 2.31945296e-41 4.35338154e-09] [ 2.24403307e-32 -3.88677929e-32 4.35338154e-09] [-4.93687276e-31 -7.77355859e-32 -2.68908562e-09] [ 1.40252067e-31 6.80186377e-32 -2.68908562e-09] [ 5.83448599e-31 -7.77355859e-32 2.68908562e-09] [-3.19774713e-31 2.42923706e-31 2.68908562e-09] [-8.97613229e-32 1.55471172e-31 -1.40599110e-09] [ 4.71246945e-31 -1.94338965e-31 -1.40599110e-09] [ 6.05888930e-31 -4.27545722e-31 1.40599110e-09] [-3.59045292e-31 7.49102572e-42 1.40599110e-09]] stress = [-1.77108625e-10 -1.77108625e-10 1.15268576e-10 -2.07770038e-33 -1.49456036e-40 1.43151503e-26] energy per atom = -5.718396512969066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0