[Pw_forum] DOS of graphene
lorenzo.paulatto at impmc.upmc.fr
Wed Dec 4 13:58:01 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,
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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