[QE-users] HFX and USPP (QE6.3)

[Paolo Giannozzi]

SCDM is coming (very) soon but not with USPP

Paolo

On Thu, Feb 14, 2019 at 12:46 PM Tobias Kloeffel <tobias.kloeffel at fau.de>
wrote:

> Hi Lorenzo,
>
> since no one else noticed it, I guess there is not much interest in
> implementing it? I saw USPP + SCDM on some
>   old slides from the development meeting back in 2017. However, if
> forces are not available I guess SCDM is also not on the current todo list?
>
>
>
> On 2/13/19 12:34 PM, Lorenzo Paulatto wrote:
> >> The energy minimum is at around 1.249A whereas the force minimum is
> >> at 1.253A, is there something missing in the force evaluation if PBE0
> >> is used?
> >
> > It is quite likely, I did not implement it and I doubt anybody else
> > did. I think it is more or less a matter of adding the HF
> > contributions to the hamiltonian (deexx from vexx) to the expression
> > of the ultrasoft forces, but there is some complexity with the
> > indexes, I think.
> >
> > Anyway, I confirm it is probably not implemented and should be prevented
> >
> >
>
> --
> M.Sc. Tobias Klöffel
> =======================================================
> Interdisciplinary Center for Molecular Materials (ICMM)
> and Computer-Chemistry-Center (CCC)
> Department Chemie und Pharmazie
> Friedrich-Alexander-Universität Erlangen-Nürnberg
> Nägelsbachstr. 25
> D-91052 Erlangen, Germany
>
> Room: 2.305
> Phone: +49 (0) 9131 / 85 - 20423
> Fax: +49 (0) 9131 / 85 - 26565
>
> =======================================================
>
> E-mail: tobias.kloeffel at fau.de
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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