[Pw_forum] DOS virtual band calculations

[Somesh Kumar Bhattacharya]

Hi Jonas,

nbnd defines  both occipied and unoccupied bands.

Ciao,

On Sun, May 3, 2009 at 3:42 PM, Jonas Baltrusaitis <jasius_1 at yahoo.com>wrote:

>
> Thanks, but how do I define virtuals? Nbnd defines number of total bands
>
> jonas
>
>
> --- On Sun, 5/3/09, Stefano de Gironcoli <degironc at sissa.it> wrote:
>
> > From: Stefano de Gironcoli <degironc at sissa.it>
> > Subject: Re: [Pw_forum] DOS virtual band calculations
> > To: jasius_1 at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Sunday, May 3, 2009, 1:24 AM
> > You can use nbnd in pw.x input to define the number of bands
> > to be calculated.
> > Stefano de Gironcoli - SISSA and DEMOCRITOS
> >
> >
> > Jonas Baltrusaitis wrote:
> > > Hi,
> > >
> > > in DOS calculations manual I couldn't find
> > anything mentioned related on empty band calculations. So my
> > question is: how do I add virtual (empty) band DOS
> > calculation or is it done by default? Is there a way to
> > specify empty bands included in calculations? I would like
> > to have both occupied and virtual DOS calculated
> > > thanks
> > > Jonas Baltrusaitis
> > > University of Iowa
> > >
> > >
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> > >
>
>
>
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-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
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