[Pw_forum] Sm2S3 calculations

[Hrachya Kyureghian]

Paolo,

Thank you for your response.

I definitely have

        calculation='scf'

One thing that I can think of that might be a little 'different' is

        occupations='smearing',
        smearing='gaussian',
        degauss=0.01,

Please let me know if you can think of any other part of the input file
you'd like to see.

Thanks.

Hrach.



On Wed, Nov 21, 2012 at 1:54 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Nov 20, 2012, at 21:13 , Hrachya Kyureghian wrote:
>
> >      from read_rho_xml : error #         1
> >      dimensions do not match
> >
> >  at the end of my output file.
> >
> > What could it be?
>
> what did you do? this is not a message you get if you just run a
> simple scf calculations
>
> 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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