[Pw_forum] simple question about plotband.x

Eric Germaneau germaneau at gucas.ac.cn
Fri Jul 15 15:16:27 CEST 2011


Hey Elias,

You may not use enough points I think.
Try with more k-vectors to see.
Best,

        Éric.

On 07/14/2011 09:00 PM, Elie Moujaes wrote:
> Dear all,
>
> I am doing calculations on grain boundaries of graphene. When I use 
> *plotband.x*  and restrict the limit of the energies between say -2.1 
> and 2.1 eV , The produced curve has limits between -2.7 and 1.8. Why 
> is that the case? This is also affecting the graph in the sense that 
> when I set the fermi energy as a reference , the dashed line at the 
> zero is lower than the actual Fermi energy where bands intersect..See 
> graph attached (in the graph the point 0.0 is lower than 0.3299 where 
> the bands intersect). Howvere the general band structure is correct. 
> How can I solve this problem
>
>
> Thanks
>
> Elias Moukaes
> University of Notts
> UK
> NG7 2RD
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html /

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110715/a51f5d04/attachment.html>


More information about the users mailing list