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 > ** New Webpage ** > http://sites.google.com/site/dft4nano/ > 250 Duffield Hall > Cornell Nanoscale Facility (CNF) > Ithaca, NY 14853 > 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 > > > > ------------------------------------------------------------------------ > > Do you want a Hotmail account? Sign-up now - Free > > <http://clk.atdmt.com/UKM/go/197222280/direct/01/> > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _________________________________________________________________ Do you have a story that started on Hotmail? Tell us now http://clk.atdmt.com/UKM/go/195013117/direct/01/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100310/8ed7134f/attachment.htm
