Hi Jonas,<br><br>nbnd defines both occipied and unoccupied bands. <br><br>Ciao,<br><br><div class="gmail_quote">On Sun, May 3, 2009 at 3:42 PM, Jonas Baltrusaitis <span dir="ltr"><<a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
Thanks, but how do I define virtuals? Nbnd defines number of total bands<br>
<br>
jonas<br>
<br>
<br>
--- On Sun, 5/3/09, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>> wrote:<br>
<br>
> From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
> Subject: Re: [Pw_forum] DOS virtual band calculations<br>
> To: <a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>, "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Date: Sunday, May 3, 2009, 1:24 AM<br>
<div><div></div><div class="h5">> You can use nbnd in pw.x input to define the number of bands<br>
> to be calculated.<br>
> Stefano de Gironcoli - SISSA and DEMOCRITOS<br>
><br>
><br>
> Jonas Baltrusaitis wrote:<br>
> > Hi,<br>
> ><br>
> > in DOS calculations manual I couldn't find<br>
> anything mentioned related on empty band calculations. So my<br>
> question is: how do I add virtual (empty) band DOS<br>
> calculation or is it done by default? Is there a way to<br>
> specify empty bands included in calculations? I would like<br>
> to have both occupied and virtual DOS calculated<br>
> > thanks<br>
> > Jonas Baltrusaitis<br>
> > University of Iowa<br>
> ><br>
> ><br>
> > _______________________________________________<br>
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> ><br>
<br>
<br>
<br>
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