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-0001.html
