[Pw_forum] Pw_forum Digest, Vol 65, Issue 26

[Gabriele Sclauzero]

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







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