[Pw_forum] Fwd: Full LDA+U calculation on orbitals with different orbital angular momentum l

[Matteo Cococcioni]

Dear Simone and Giuseppe,

yes I can confirm that the +U+V code should become available soon. We are
(still) working on the porting but it should not take too long.

Best,

Matteo




On Thu, Jun 5, 2014 at 6:10 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Simone
> AFAIK the DFT+U+V method (which permits to apply different U corrections
> on different l channels, see, e.g., Himmetoglu, et al.; Int. J. Quantum
> Chem.
> 2014, 114, 14) should be available soon. Maybe Nicola and Matteo can
> provide better information, if they read this post...
> HTH
> Giuseppe
>
> On Wednesday 04 June 2014 16:30:35 simone marocchi wrote:
> > Dear QE users,
> >                I am studying an organic complex with rare earth
> > metals (only collinear case, without spin-orbit coupling at the moment).
> > Some articles, as for example:
> >
> > PRB 75, 045114 (2007)
> > ACS Nano, 2014, 8 (5), pp 4662–4671
> >
> > indicate that for a correct description of the rare-earth compounds
> > could be necessary to apply the Hubbard-U corrections both on the f and
> > d electrons of the same atom. If I have understood correctly, now the
> pw.x
> > code can apply
> > the Hubbard correction only on the electrons with the maximum l of each
> > atomic species (for example, in the rare-earths case the f electrons)
> >
> > In my output is written the line
> >
> > "full LDA+U calculation, Hubbard_lmax = 3"
> >
> > I would like to know if it is possible to modify the code in order to
> > enable the Hubbard corrections separately, both on the d and f electrons
> > (with different values of U and J, overall 4 parameters).
> >
> > Approximately, how much effort would require such change ?
> >
> >
> > Thanks for any help,
> > Regards
> >
> > --
> > Simone Marocchi
> >
> > S3 Center, Istituto Nanoscienze, CNR
> > via Campi 213/A, 41125, Modena, Italy
> > Tel: +39 0592055585;  Skype: jacobi84
> > URL: http://www.nano.cnr.it
>
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ègaux en droits. Les distinctions sociales
> ne peuvent être fondèes que sur l'utilitè commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libertè,
> la propriètè, la sùretè et la rèsistance à l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    http://www.ism.cnr.it/english/staff/mattiolig
>    ResearcherID: F-6308-2012
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140605/9f5a293d/attachment.html>