SCDM is coming (very) soon but not with USPP Paolo
On Thu, Feb 14, 2019 at 12:46 PM Tobias Kloeffel <[email protected]> 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: [email protected] > > _______________________________________________ > users mailing list > [email protected] > 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
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