[Smeagol-discuss] convergence problems

[Ivan Rungger]

Hello Xiaoyan,

   I went through your input file, and definitely there are problems
with the specification of the coordinates. E.g. you have
NumberOfAtoms     164, but in the AtomicCoordinatesAndAtomicSpecies you
have 328 lines. I suggest to remove the unnecessary lines, and to shift
the atoms along z so that the leftmost atom to the same position it has
in the leads (i.e. -1.41000 Ang).

Cheers,

Ivan

wlxyfeng at mail.ustc.edu.cn wrote:
> 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 
>
>
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