[Pw_forum] (no subject)

[Paolo Giannozzi]

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  
occupied states

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222