[Pw_forum] density of states of graphene

[Elie Moujaes]

Thanks very much for your help. I thought something was still not quite right.  will send you the files and meanwhile might run the scf one using a 96x96x1 grid.

 

Regards

 

Elie Moujaes

University of Nottingham

Nottingham

NG7 2RD

UK
 
> Date: Wed, 10 Mar 2010 14:08:43 -0500
> From: stewart at cnf.cornell.edu
> To: elie.moujaes at hotmail.co.uk
> Subject: Re: [Pw_forum] density of states of graphene
> 
> Hi Elie,
> 
> Based on the DOS you sent, I think there are still some problems with 
> your scf input file. I may have missed it in the earlier 
> correspondence, but if you send it my way, I'll take a look at it and 
> see if I have any suggestions.
> 
> I looked at the DOS for graphene about a year ago when I was working on 
> graphene oxide. I found that you need a very high k-point grid in the 
> 2d plane to get an accurate DOS. For example for the scf part, I used 
> 66x66x1 and for the DOS calculation, I believe I used 96x96x1.
> 
> Best regards,
> 
> Derek
> 
> ################################
> Derek Stewart, Ph. D.
> Senior Research Associate
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> stewart (at) cnf.cornell.edu
> (607) 255-2856
> 
> 
> 
> 
> Elie Moujaes wrote:
> > 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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