[Pw_forum] DOS of graphene

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Dec 4 13:57:49 CET 2013

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.


Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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