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Dear Alexandra,<BR>
<BR>
my sampling included 210 points. I will be checking the program again and see what went wrong. Than you<BR>
<BR>
Elie<BR>
<BR>
Elie Moujaes <BR> University of Nottingham<BR> NG7 2RD<BR>
UK<BR><BR>
<BR> <BR>> Date: Wed, 10 Mar 2010 07:07:32 +0100<BR>> From: alexandra.carvalho@epfl.ch<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] DOS of graphene<BR>> <BR>> Dear Elie,<BR>> <BR>> The Fermi level in graphene converges very slowly with the k-point <BR>> sampling. Did you check the result with a very large number of k-points?<BR>> <BR>> Alexandra<BR>> <BR>> -----------------------------------------------------------<BR>> Alexandra Carvalho,<BR>> Ceramics Laboratory<BR>> Swiss Federal Institute of Technology of Lausanne (EPFL)<BR>> <BR>> <BR>> Quoting Giovanni Cantele <giovanni.cantele@na.infn.it>:<BR>> <BR>> >> Dear all,<BR>> >> I have plotted the density of states of graphene but when I looked at the<BR>> >> graph, DOS was not zero at the fermi level (I got it to be -0.988 eV). my<BR>> >> Programm seems pretty fine and i have checked it several times but with in<BR>> >> vain..You will find attached the ps version and the input for the dos.x<BR>> >> command...<BR>> >> Regards<BR>> >> Elie Moujaes<BR>> >> University of Nottingham<BR>> >> NG7 2RD<BR>> >> UK<BR>> ><BR>> > The problem that the Fermi level is not at the energy you expect might not<BR>> > be related to a mistake. The zero energy is not well defined in a<BR>> > plane-wave calculation (try to browse the forum, there should be more than<BR>> > one topic about that!). One should compute the DOS, then calculate the<BR>> > Fermi energy (as the energy at which the integrated DOS matches the number<BR>> > of the electrons), then for the sake of clarity you can shift you DOS (or<BR>> > band structure) plot so as the Fermi energy is at 0.<BR>> ><BR>> > However, this might not be the problem in you calculation.<BR>> > I'm not very sure that your calculation is right, because the shape of<BR>> > your DOS plot does not look like the one of graphene. So the first problem<BR>> > to solve is to understand on the top of which scf / nscf calculation you<BR>> > have built your DOS plot. Unless I missed something, there are not<BR>> > sufficient elements to understand what happened.<BR>> ><BR>> > Giovanni<BR>> ><BR>> > --<BR>> > Giovanni Cantele, PhD<BR>> > CNR-SPIN and Dipartimento di Scienze Fisiche<BR>> > Universita' di Napoli "Federico II"<BR>> > Complesso Universitario M. S. Angelo - Ed. 6<BR>> > Via Cintia, I-80126, Napoli, Italy<BR>> > Phone: +39 081 676910 - Fax: +39 081 676346<BR>> > Skype contact: giocan74<BR>> ><BR>> > ResearcherID: http://www.researcherid.com/rid/A-1951-2009<BR>> > Web page: http://people.na.infn.it/~cantele<BR>> > http://www.nanomat.unina.it<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>> -- <BR>> <BR>> Alexandra Carvalho,<BR>> Ceramics Laboratory<BR>> Swiss Federal Institute of Technology of Lausanne (EPFL)<BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />We want to hear all your funny, exciting and crazy Hotmail stories. <a href='http://clk.atdmt.com/UKM/go/195013117/direct/01/' target='_new'>Tell us now</a></body>
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