No subject


Fri Feb 12 15:34:00 CET 2010


- the plot built on top of the scf calculation, resembles the graphene
DOS, even though you observe oscillations just related to the fact that
the scf calculation BZ sampling is not enough to get a converged DOS. On
increasing the grid you will observe that those peaks disappear and a much
smoother function is obtained
- the plot built on top of the nscf calculation seems to bee completely
meaningless. Indeed, you say that you used the crystal_b option, which
means you considered some special lines in the BZ. Sampling the BZ along
only special lines is good for a band structure calculation, but of course
does not provide a full BZ sampling.

In attachment you can see the result that should be right.


Hope this helps,

    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
------=_20100310221816_68690
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