[Pw_forum] DOS of graphene

[Miguel Martínez]

Dear Meisam,

What parametres have you used to calculate the electronic DOS? In case
you haven't tried, you may be interested to use Blochl's tetrahedron
method as occupation. Whenever I tried, using a "normal" smearing
method (m-p, gaussian or m-v) requires a pretty dense k-point mesh in
order to get a decent DOS, while tetrahedra can work fine (but as far
as I know it requires a regular automatically generated K-point mesh).

Regards,

Miguel

PS: Note that, at least in espresso 3.2.3, partial DOS doesn't work
with tetrahedra. I can't comment on 4.0.1, since I haven't done any
pDOS calculations with it yet.

El Sat, 12 Jul 2008 02:25:06 -0700 (PDT)
meisam aghtar <meisam_a84 at yahoo.com> escribió:

> Dear all
>  I want to calculate the density of state of graphene but there is a
> problem that it is extremely variant by changing the parameters. the
> best plot of DOS that I could find is linear at fermi energy but
> there is a gap there. what is the reason of these variation? and
> which parameters should be adjusted? would you give me an input which
> you know it gives a good resault. the potential that I use is in LDA
> approximation. thank you. M. Aghtar Msc student physics department of
> Kashan university  
> 
> 
>