[Pw_forum] (no subject)
giannozz at nest.sns.it
Thu Oct 4 10:33:34 CEST 2007
On Oct 4, 2007, at 9:53 , <yueqin at mail.ustc.edu.cn> wrote:
> I want to calculate the DOS of one metal system. In nscf step,
> the number of 'nbnd' can give very different plot of dos.
> How can I define nbnd?
define it as the number of electron states you need to calculate
a DOS in the energy range you want
> Is it can define it equal to nbnds (in scf)?
no, it is typically larger. In scf calculations you need only
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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