[Pw_forum] Doubt: number of Kohn-Sham states and magnetization

[Antonio]

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
>
>
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-- 
Antônio 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
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