Hello Gabriele, In force_hub.f90, the forces are calculated from the product of the Hubbard potential v%ns and the occupation matrices ns. As you can see, v%ns has its explicit form in v_of_rho.f90, where the contribution from Hubbard_J0 is explicitly included. Therefore, the code computes forces for U+J.
I did not include any control statements in force_hub.f90 (e.g IF (Hubbard_U(nt).NE.0.d0.OR. Hubbard_J0(nt) .NE. 0.d0) since J0 is not used stand alone without U (J alone has no physical meaning). However, in order to prevent any future confusion, I will add control statements in froce_hub.f90 and stres_hub.f90. Best, Burak On Mon, Nov 12, 2012 at 3:06 AM, Gabriele Sclauzero < gabriele.sclauzero at epfl.ch> wrote: > 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* > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Burak Himmetoglu Post-Doctoral Research Associate University of Minnesota MN, USA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121112/eb6c8d0b/attachment.html
