[Pw_forum] DOS of graphene

[ehsan targholi]

Dear Dr Paulatto
thanks for your reply , if may for you please explain more.
this attach file show difference in my obtained DOS and reported DOS in
article.



best regard
ehsan targholi
graduate student of chemistry department of iust


On Wed, Dec 4, 2013 at 4:28 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

>
> On 12/03/2013 09:11 PM, ehsan targholi wrote:
>
>> i calculate DOS of graphene but my DOS is not compatible with reference.
>> in the reference, DOS of graphene is U-shaped with minimum at 0 eV but
>> in my calculation this minimum occure at -.35 eV.  i increase K-point to
>> 48 48 1 and change pseudopotentials. but result not change.
>> DOS of my calculation is attached,
>>
>>
>
>
> Dear Ehsan,
> the DOS should be zero at the Fermi energy, not at zero. What is the Fermi
> energy in your calcualtion (is is printedi n teh output file). It is
> customary torecenter the X axis of the DOS plot in order to Have E_Fermi=0,
> but it is nto automatic.
>
> cheers
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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