[Smeagol-discuss] convergence problems

[wlxyfeng at mail.ustc.edu.cn]

Hello everyone,
  These days I test an example with graphene as electrodes, and the isolated
molecule is nitro-benzene. The edge connected with the molecule is zigzag
structure in this example. I tried several times, it seems that it can't converge.
All the files are attached here. The output file named NBen.out has not been
finished, because I think it can't converge and I killed it.
  Any advance is welcome! Thanks a lot!
Xiaoyan