Increasing supercell size changes the concentration of defects, that is why
changes in DOS.
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering Divison,
IBN Sina Building, KAUST,
On Tue, Aug 8, 2017 at 3:55 PM, MB MB <mb201...@gmail.com> wrote:
> Dear SIESTA users,
> I really need your help. I am studying defects in MoS2 2D structures.
> As I increase the size of the supercell from 5*5 to 8*8, the position of
> defects states changes in DOS diagram!!!!
> I use DZP basis set and default values to create orbitals.
> Is there any suggestion why this happens and how to fix it?
> Best regards
> Mohammad Bahmani