[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J

[nuttachai jutong]

Dear : Gabriele Sclauzero
According
http://qe-forge.org/pipermail/pw_forum/2012-November/100246.html
Dr. Burak Himmetoglu told me that
 'Recently, I have added Hubbard J for lda_plus_u_kind=0 in the svn
version. The forces work for that. You can download the svn version
and use forces with dft+u+j in the
simplified scheme.

Cheers,
 Nuttachai




> Message: 9
> Date: Mon, 12 Nov 2012 10:06:45 +0100
> From: Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 26
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <7FB99A1D-570A-4656-9478-4BA2FA8EA746 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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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