Hi Hakim,
Perhaps, if you send your fdf file, it will be more easier to help.
Reza
On 11/14/12, Abraham Hmiel wrote:
> Hakkim,
>
> SIESTA will automatically detect the molecule, chain, slab, or bulk type
> depending on how close the images of each atom are across the x, y, and z
> dimensions of y
Dear Akram,
< I expected the band gap in DOS decreased strongly, but nothing happened
overall!
Why you have such expectation? have you any experimental data which support
your expectation? if yes have you considerd the correct substitution
position for your impurities?
Regards
On Fri, May 7, 2010