[Pw_forum] Pw_forum Digest, Vol 65, Issue 26

[Gabriele Sclauzero]

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://lists.quantum-espresso.org/pipermail/users/attachments/20121112/f469a98c/attachment.html>