element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:00:43 -65.228415 3.710707 BFGS: 1 16:00:43 -65.888816 3.784149 BFGS: 2 16:00:43 -66.433880 3.566729 BFGS: 3 16:00:43 -66.806219 3.107448 BFGS: 4 16:00:43 -67.055206 2.636909 BFGS: 5 16:00:43 -67.246701 2.246449 BFGS: 6 16:00:43 -67.403357 1.919210 BFGS: 7 16:00:43 -67.533413 1.629048 BFGS: 8 16:00:43 -67.643973 1.362063 BFGS: 9 16:00:43 -67.740738 1.113000 BFGS: 10 16:00:43 -67.827237 0.880160 BFGS: 11 16:00:43 -67.905226 0.796798 BFGS: 12 16:00:43 -67.975323 0.760857 BFGS: 13 16:00:43 -68.037492 0.708681 BFGS: 14 16:00:43 -68.091336 0.641813 BFGS: 15 16:00:43 -68.136257 0.560972 BFGS: 16 16:00:43 -68.171522 0.465565 BFGS: 17 16:00:43 -68.196235 0.351929 BFGS: 18 16:00:43 -68.208244 0.358398 BFGS: 19 16:00:43 -68.213197 0.337423 BFGS: 20 16:00:43 -68.223850 0.220144 BFGS: 21 16:00:43 -68.231039 0.153294 BFGS: 22 16:00:43 -68.236064 0.126339 BFGS: 23 16:00:43 -68.239396 0.073429 BFGS: 24 16:00:43 -68.241824 0.094392 BFGS: 25 16:00:43 -68.242806 0.098270 BFGS: 26 16:00:43 -68.243218 0.091643 BFGS: 27 16:00:43 -68.243648 0.084139 BFGS: 28 16:00:43 -68.244485 0.082485 BFGS: 29 16:00:43 -68.245859 0.067473 BFGS: 30 16:00:43 -68.247386 0.046231 BFGS: 31 16:00:43 -68.248176 0.028073 BFGS: 32 16:00:43 -68.248351 0.010433 BFGS: 33 16:00:43 -68.248373 0.003647 BFGS: 34 16:00:43 -68.248375 0.001166 BFGS: 35 16:00:43 -68.248375 0.000213 BFGS: 36 16:00:43 -68.248375 0.000035 BFGS: 37 16:00:43 -68.248375 0.000007 BFGS: 38 16:00:43 -68.248375 0.000001 BFGS: 39 16:00:43 -68.248375 0.000000 BFGS: 40 16:00:43 -68.248375 0.000000 Minimization converged after 40 steps. Maximum force component: 4.600758376498867e-09 eV/Angstrom Maximum stress component: 6.065794471592046e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.83407493e-01 0.00000000e+00] [0.00000000e+00 7.16592507e-01 0.00000000e+00] [0.00000000e+00 7.83407493e-01 5.00000000e-01] [0.00000000e+00 2.16592507e-01 5.00000000e-01] [5.00000000e-01 2.83407493e-01 5.00000000e-01] [5.00000000e-01 7.16592507e-01 5.00000000e-01] [5.00000000e-01 7.83407493e-01 1.93527514e-32] [5.00000000e-01 2.16592507e-01 0.00000000e+00] [2.23743579e-01 1.00000000e+00 4.54034693e-37] [7.76256421e-01 1.00000000e+00 0.00000000e+00] [2.23743579e-01 5.00000000e-01 5.00000000e-01] [7.76256421e-01 5.00000000e-01 5.00000000e-01] [7.23743579e-01 1.00000000e+00 5.00000000e-01] [2.76256421e-01 1.00000000e+00 5.00000000e-01] [7.23743579e-01 5.00000000e-01 0.00000000e+00] [2.76256421e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.554631236736216, 3.0398146667234576e-53, -2.6000263837847557e-37], [-1.0327931791954648e-52, 9.74341208138452, -3.3714791900677156e-16], [7.091419145394108e-37, -1.7529468068321136e-16, 5.095276188847523]]) forces = [[ 2.07974245e-62 -1.96203568e-09 6.78917677e-26] [-2.07974245e-62 1.96203568e-09 -6.78917677e-26] [ 2.07974157e-62 -1.96203568e-09 6.78917049e-26] [-2.07974157e-62 1.96203568e-09 -6.78917049e-26] [ 2.07974288e-62 -1.96203568e-09 6.78917991e-26] [-2.07974245e-62 1.96203568e-09 -6.78917677e-26] [ 2.07974157e-62 -1.96203568e-09 6.78917049e-26] [-2.07974201e-62 1.96203568e-09 -6.78917363e-26] [ 4.60075838e-09 2.51780041e-62 -2.15353507e-46] [-4.60075838e-09 -2.51780041e-62 2.15353507e-46] [ 4.60075838e-09 2.51780041e-62 -2.15353507e-46] [-4.60075838e-09 -2.51780041e-62 2.15353507e-46] [ 4.60075838e-09 2.51780041e-62 -2.15353507e-46] [-4.60075838e-09 -2.51780041e-62 2.15353507e-46] [ 4.60075838e-09 7.50605164e-33 -2.15613236e-46] [-4.60075838e-09 -2.51780041e-62 2.15353507e-46]] stress = [ 1.26473267e-11 -6.06579447e-10 -2.13986213e-10 4.98930849e-25 2.72193353e-35 5.54728496e-52] energy per atom = -4.265523454406351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0