[Pw_forum] problem in calculating graphen dos

[Giuseppe Mattioli]

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 
complain...

HTH

Giuseppe

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


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   Giuseppe Mattioli                            
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