Pwscf also print the highest occupied and the lowest unoccupied band when you treat your system like an insulator using fixed ? because I cannot find those two value at the end of the output! I know, when you deal with a metal PWscf use to print out the Fermi energy! This question is actually very stupid, but I can't find them out ! Thanks On Fri, Mar 27, 2009 at 7:30 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> > On Mar 27, 2009, at 24:48 , Pieremanuele Canepa wrote: > > > how Can I figure out the band gap once I got the bands calculation > > with PWscf? > > the code prints either the Fermi energy (for metals) or the difference > between the lowest unoccupied and highest occupied energy levels > > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Pieremanuele Canepa Room 230 School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090327/bf2284c4/attachment.htm
