[Pw_forum] LDA+U.

Mojtaba Rahimi mrahimi93 at gmail.com
Mon Jan 16 17:57:58 CET 2012


dear Mourad

as Mr. Giuseppe has said the interval of U depends on matter and condition
that you have. the best answer for you is, of course i think, at first you
should calculate U by some approach such as RPA,cRPA or perturbation and
than exert it on your calculation.

Best regards

2012/1/16 Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>

>
> Dear Mourad
> What do you mean by "validity"? You can set a given U value without any
> restriction, but if you mean
> a "meaningful U value" it depends on the physical properties of your
> system.
> HTH
> Giuseppe
>
> On Monday 16 January 2012 09:52:40 debbichi mourad wrote:
> > Dear pwscf users
> >
> > I would like to do some calculations with LDA+U.
> > I would like to know the interval of the validity of the potential U.
> >
> > Thanks in advance,
> >
> > Sincerely
> >  Mourad
> >
> >
> > DEBBICHI Mourad
> > Unité de Recherche Physique des Solides,99/UR/13-19,
> > Département de Physique, Faculté des Science de Monastir,
> > Avenue de l'Environnement 5019, Monastir Tunisie.
> > tél:+21697487042
> > mourad_fsm at yahoo.fr
> >
> >
> > ________________________________
>
>
>
> --
> ********************************************************
> - 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>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
-----
Mojtaba Rahimi (Mr.)
Master of science -condensed matter,

Email: mrahimi93 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120116/fa761f4a/attachment.html>


More information about the users mailing list