[QE-users] CASINO pseudopotentials - RAM overflow?

[Christoph Wolf]

Ciao Paolo, hi all,

I can confirm that the example provided with CASINO (twistav/si_betatin)
works without any issues with recent versions of QE - seems that something
went really, really wrong with the pseudo I tried to convert - I will look
into it!

Thanks for your help Paolo!

Chris

On Wed, 27 Aug 2025 at 21:30, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On 8/27/25 07:00, Christoph Wolf via users wrote:
>
> > I wonder if there are some CASINO users active on here?
>
> so do I
>
> >       Etot:   -236.68185780 Ry from PWscf vs   -236.71696199 Ry from
> > pw2casino!
> >
> >       Error in routine pw2casino (1):
> >       Mismatch in computed energy
> >
> > I think this is because casino uses different PPs as far as I can tell
>
> I don't think so. The "pw2casino" routine simply takes data from QE and
> writes it into a CASINO-readable file, if I remember correctly. In doing
> that, it computes some  additional energy terms and checks that the
> re-computed energy matches the one previously computed by QE. The error
> message means that this is not happening. Hard to say why without a test.
>
> > so I downloaded the Ti pp from CASINO and use casino2upf to convert it;
> > However, when using that PP (which looks fine at a glance...) pw
> > estimates a huge amount of RAM:
>
> The amount of RAM does not depend upon the specific PP, as long as the
> two PPs are of the same type. There must be either something very very
> wrong in the PP conversion, or something else happening. Again, hard to
> say more without a test.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>

-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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