[Pw_forum] problem in calculating graphen dos

somayeh fotohi somayehfotohi at yahoo.com
Thu Oct 31 11:14:31 CET 2013


I think you should increase number of  k-point in nscf file for accuracte calculation of density of state , 

On Thursday, October 31, 2013 3:08 AM, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:

Dear ehsan targholi

If you do not compute unoccupied states in your nscf calculation (either by explicitly set the nband value, or by using occupation='smearing'), they 
will not magically appear in the subsequently calculated DOS. If you have computed the unoccupied states instead, you have legitimate reasons to 



P.S. Please, add always somewhere in your posts your scientific affiliation.

On Thursday 31 October 2013 10:17:37 ehsan targholi wrote:
> hi
> i calculate dos of graphene. but the result of it not coincident with
> reference . my input for dos calculation is:
> &dos
>   prefix='gs24'
>   outdir='/home/ehsan/espresso-5.0/tmp/'
>   fildos='gs24.dos',
>   Emin=-25.0, Emax=25.0, DeltaE=0.1
> /
> and result is attached. so as you see in the attached picture, the positive
> region of my calculation have not any peak but the reference of graphene
> dos have peak. pleas guide me
> have a good day
> ehsan targholi

- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.

   Giuseppe Mattioli                            
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   ResearcherID: F-6308-2012

Pw_forum mailing list
Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131031/0e3d645d/attachment.html>

More information about the users mailing list