Hi Burak, you're perfectly right, those are just checks, I did not look carefully enough. Now I see that the implementation is correct. I agree that we should add the checks in order to "restore the symmetry" with the rest of the code. I think it would be better to define (set once for all at the beginning of the run) for each species a vector (for instance, let's call it "has_U") that replaces those recurrent conditional statements.
Regards, Gabriele Il giorno 12/nov/2012, alle ore 16.14, Burak Himmetoglu ha scritto: > 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 ? 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/20121112/84521d4f/attachment-0001.html
