Dear Alexandra,
my sampling included 210 points. I will be checking the program again and see what went wrong. Than you Elie Elie Moujaes University of Nottingham NG7 2RD UK > Date: Wed, 10 Mar 2010 07:07:32 +0100 > From: alexandra.carvalho at epfl.ch > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] DOS of graphene > > Dear Elie, > > The Fermi level in graphene converges very slowly with the k-point > sampling. Did you check the result with a very large number of k-points? > > Alexandra > > ----------------------------------------------------------- > Alexandra Carvalho, > Ceramics Laboratory > Swiss Federal Institute of Technology of Lausanne (EPFL) > > > Quoting Giovanni Cantele <giovanni.cantele at na.infn.it>: > > >> Dear all, > >> I have plotted the density of states of graphene but when I looked at the > >> graph, DOS was not zero at the fermi level (I got it to be -0.988 eV). my > >> Programm seems pretty fine and i have checked it several times but with in > >> vain..You will find attached the ps version and the input for the dos.x > >> command... > >> Regards > >> Elie Moujaes > >> University of Nottingham > >> NG7 2RD > >> UK > > > > The problem that the Fermi level is not at the energy you expect might not > > be related to a mistake. The zero energy is not well defined in a > > plane-wave calculation (try to browse the forum, there should be more than > > one topic about that!). One should compute the DOS, then calculate the > > Fermi energy (as the energy at which the integrated DOS matches the number > > of the electrons), then for the sake of clarity you can shift you DOS (or > > band structure) plot so as the Fermi energy is at 0. > > > > However, this might not be the problem in you calculation. > > I'm not very sure that your calculation is right, because the shape of > > your DOS plot does not look like the one of graphene. So the first problem > > to solve is to understand on the top of which scf / nscf calculation you > > have built your DOS plot. Unless I missed something, there are not > > sufficient elements to understand what happened. > > > > Giovanni > > > > -- > > Giovanni Cantele, PhD > > CNR-SPIN and Dipartimento di Scienze Fisiche > > Universita' di Napoli "Federico II" > > Complesso Universitario M. S. Angelo - Ed. 6 > > Via Cintia, I-80126, Napoli, Italy > > Phone: +39 081 676910 - Fax: +39 081 676346 > > Skype contact: giocan74 > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > > Web page: http://people.na.infn.it/~cantele > > http://www.nanomat.unina.it > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > > Alexandra Carvalho, > Ceramics Laboratory > Swiss Federal Institute of Technology of Lausanne (EPFL) > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ Tell us your greatest, weirdest and funniest Hotmail stories 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/20100310/225d7fc1/attachment.htm
