[Pw_forum] I can't print my bands

pc229 at kent.ac.uk pc229 at kent.ac.uk
Fri Mar 27 18:37:43 CET 2009

Ok Thank you Paolo. 

----- Original Message -----
From: Paolo Giannozzi <giannozz at democritos.it>
Date: Friday, March 27, 2009 5:33 pm
Subject: Re: [Pw_forum] I can't print my bands
To: PWSCF Forum <pw_forum at pwscf.org>

> Pieremanuele Canepa wrote:
> > Pwscf also print the highest occupied  and the lowest 
> unoccupied band 
> > when you treat your system like an insulator using fixed ?
> of course it doesn't: by default, with fixed occupancies one
> calculates only occupied states. The code could print the
> highest occupied orbital energy, but this contains zero bits
> of information, since the zero of the energy is undefined
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building, 
University of Kent, Canterbury, Kent, 
United Kingdom

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