[Pw_forum] DOS of graphene

[Lorenzo Paulatto]

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/
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