Dear : Gabriele Sclauzero According http://qe-forge.org/pipermail/pw_forum/2012-November/100246.html Dr. Burak Himmetoglu told me that 'Recently, I have added Hubbard J for lda_plus_u_kind=0 in the svn version. The forces work for that. You can download the svn version and use forces with dft+u+j in the simplified scheme.
Cheers, Nuttachai > Message: 9 > Date: Mon, 12 Nov 2012 10:06:45 +0100 > From: Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 26 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <7FB99A1D-570A-4656-9478-4BA2FA8EA746 at epfl.ch> > Content-Type: text/plain; charset="iso-8859-1" > > I'm afraid that forces have not been implemented for LDA+U+J > (lda_plus_U_kind=0). > There's no trace of the Hubbard_J0 parameters in the PW/src/force_hub.f90 > subroutine. > Could anyone confirm? If this is the case, a check should be introduced in > the code, otherwise the forces will be computed anyway, but they will > include just the U, not the J. > > HTH > > GS > > P.S.: Please avoid including all the irrelevant information (especially from > Forum Digests) in your future posts. > > > Il giorno 10/nov/2012, alle ore 21.37, nuttachai jutong ha scritto: > >> Dear Matteo, Burak and Alex, >> Thank ou very much for advise me. Now I can calcualte the relaxation >> with LDA+U+J by svn version. Since my system is collinear magnetism, >> so the svn version can be usefull. >> >> Best reagrd, >> Nuttachai > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121112/f469a98c/attachment.html > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 65, Issue 30 > **************************************** >
