[Pw_forum] Error message from scf calculation

[Tram Bui]

I'm so sorry I forgot the file:) here it is. And I have added the variables
of : occupations='smearing', and degauss=0.01. And the calculation ran fine.
It gave me a total energy value for Cs of 0.01301261 Ry. does it seem
trustable?

Thank you very much,
Tram

On Fri, May 20, 2011 at 12:06 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On May 20, 2011, at 24:34 , Tram Bui wrote:
>
> > "charge is wrong: smearing is needed". Would you please
> > give me some information on how to solve this error?
>
> use smearing
>
> > I have enclosed the input file here
>
> >
>
> really?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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