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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.<BR>
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Regards<BR>
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Elie Moujaes<BR>
University of Nottingham<BR>
Nottingham<BR>
NG7 2RD<BR>
UK<BR> <BR>> Date: Wed, 10 Mar 2010 14:08:43 -0500<BR>> From: stewart@cnf.cornell.edu<BR>> To: elie.moujaes@hotmail.co.uk<BR>> Subject: Re: [Pw_forum] density of states of graphene<BR>> <BR>> Hi Elie,<BR>> <BR>> Based on the DOS you sent, I think there are still some problems with <BR>> your scf input file. I may have missed it in the earlier <BR>> correspondence, but if you send it my way, I'll take a look at it and <BR>> see if I have any suggestions.<BR>> <BR>> I looked at the DOS for graphene about a year ago when I was working on <BR>> graphene oxide. I found that you need a very high k-point grid in the <BR>> 2d plane to get an accurate DOS. For example for the scf part, I used <BR>> 66x66x1 and for the DOS calculation, I believe I used 96x96x1.<BR>> <BR>> Best regards,<BR>> <BR>> Derek<BR>> <BR>> ################################<BR>> Derek Stewart, Ph. D.<BR>> Senior Research Associate<BR>> ** New Webpage **<BR>> http://sites.google.com/site/dft4nano/<BR>> 250 Duffield Hall<BR>> Cornell Nanoscale Facility (CNF)<BR>> Ithaca, NY 14853<BR>> stewart (at) cnf.cornell.edu<BR>> (607) 255-2856<BR>> <BR>> <BR>> <BR>> <BR>> Elie Moujaes wrote:<BR>> > Dear all, I have got results for the density of states of graphene <BR>> > using both scf and nscf techniques and both gave different results. <BR>> > The SCF calculation was with the C.pz-rrkjus.UPF and with a k points <BR>> > grid of 30x30x1. The NSCF calculation was with C.pz-vbc.UPF nad with <BR>> > 700 points (crystal_b)..I think the nscf converges more towards a zero <BR>> > DOS at some point. I am attaching both results and I would be greatful <BR>> > if someone can let me know if any of them looks like the DOS of <BR>> > graphene and why that difference.<BR>> > <BR>> > Regards.<BR>> > <BR>> > Elie Moujaes<BR>> > University of Nottingham<BR>> > Physics department<BR>> > NG7 2RD<BR>> > nOTTINGHAM,<BR>> > UK<BR>> ><BR>> > ------------------------------------------------------------------------<BR>> > Do you want a Hotmail account? Sign-up now - Free <BR>> > <http://clk.atdmt.com/UKM/go/197222280/direct/01/><BR>> > ------------------------------------------------------------------------<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> > <BR>> <BR>> <BR> <br /><hr />Do you want a Hotmail account? <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now - Free</a></body>
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