Dear Paolo, Do you mean L-ACE https://arxiv.org/pdf/1801.09263.pdf? Is L-ACE already available in the development branch? Best, Michal Krompiec Merck / U Southampton
On Thu, 14 Feb 2019 at 15:21, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > SCDM is coming (very) soon but not with USPP > > Paolo > > On Thu, Feb 14, 2019 at 12:46 PM Tobias Kloeffel <tobias.kloef...@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.kloef...@fau.de >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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 > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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