[Pw_forum] DOS of graphene

Miguel Martínez miguel.martinez at ehu.es
Sat Jul 12 11:46:07 CEST 2008


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  
> 
> 
>       



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