[Pw_forum] Pw_forum Digest, Vol 65, Issue 26

[Burak Himmetoglu]

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*
>
>
>
>
>
>
>
>
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-- 
Burak Himmetoglu
Post-Doctoral Research Associate
University of Minnesota MN, USA
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