you have to consider zone folding2x2x2 BZ is 1/8 of 1x1x1 BZ
> Dear Sonu and Sushil,
>
> Thank you for your reply. But the point is that the position of states in
> the energy spectrum changes as I increase the supercell size!!! What do
> you
> think of that?
>
>
> Best regards
> Mohamma
Dear Sonu and Sushil,
Thank you for your reply. But the point is that the position of states in
the energy spectrum changes as I increase the supercell size!!! What do you
think of that?
Best regards
Mohammad
On Sat, Aug 12, 2017 at 4:16 PM, Sonu Kumar <1009uku...@gmail.com> wrote:
> Increasi
suppose you do a calculation with 1x1x1 and then 2x2x2. in the second case
dos will be almost 8 times the first case. dos should be written as
states/eV/unitcell which will be 1/8 of states/eV/supercell
> Increasing supercell size changes the concentration of defects, that is
> why
> you see
> c
Increasing supercell size changes the concentration of defects, that is why
you see
changes in DOS.
bests,
sonu
*===*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
