[Pw_forum] Energy mismatch in pw2casino

[Paolo Giannozzi]

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