[Pw_forum] Energy mismatch in pw2casino

[Samuel Chang]

Dear Paolo,

Thank you again for the comment! It seems the problem comes from 'mt'
periodic corrections. CASINO wavefunction file is generated successfully
with 'mp' correction, assume_isolated = 'mp'. I am now ready for further
testing.

Best,
Samuel

On Wed, Apr 15, 2015 at 4:55 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:
> > Dear Paolo,
> >
> >
> > Thanks for replying. I used casino2upf.x to convert casino tabulated
> > PPs to UPF format. But I don't think the problem comes from
> > pseudopotentials because the same error message can be reproduced with
> > other PPs/functionals.
>
> in fact it isn't related to a specific pseudopotential but a specific
> option, assume_isolated = 'mt'. Likely it is just a problem in the
> recalculation of energy terms, needed only for checking purposes, that
> might not affect the final results. I cannot guarantee this, though.
>
> Paolo
>
> >
> > Best,
> > Samuel
> >
> > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi
> > <paolo.giannozzi at uniud.it> wrote:
> >         On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:
> >
> >         >  Error in routine pw2casino (1):
> >         >  Mismatch in computed energy
> >
> >         >  H 1 H.UPF
> >
> >         which pseudopotential are you using?
> >
> >         P.
> >
> >         --
> >          Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >          Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >          Phone +39-0432-558216, fax +39-0432-558222
> >
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> >
> >
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>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
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