Thank you professor Giannozzi for your reply! On Tue, Dec 18, 2012 at 11:08 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> On Tue, 2012-12-18 at 09:56 -0200, Antonio wrote: > > > 1) I'm studying a system containing 284 electrons. > > So, how is found the number of Kohn-Sham states equal to 170 > > you need at least 284 states, 142 up and 142 down; then the code > adds 20% more statyes, since the system is presumed to be metallic > (you specified a gaussian smearing) > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Ant?nio M. Da Silva Jr. (PhD student) Nucleus of studies in computational chemistry (NEQC) Department of Chemistry Federal *University of Juiz de Fora* (UFJF) - Brazil http://lattes.cnpq.br/0895213089855328 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121218/11998ccc/attachment.html
