[Pw_forum] density of states of graphene

[Elie Moujaes]

Dear all, I have got results for the density of states of graphene using both scf and nscf techniques and both gave different results. The SCF calculation was with the C.pz-rrkjus.UPF and with a k points grid of 30x30x1. The NSCF calculation was with C.pz-vbc.UPF nad with 700 points (crystal_b)..I think the nscf converges more towards a zero DOS at some point. I am attaching both results and I would be greatful if someone can let me know if any of them looks like the DOS of graphene and why that difference.

 

Regards.

 

Elie Moujaes

University of Nottingham

Physics department

NG7 2RD

nOTTINGHAM,

UK
 		 	   		  
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