[Pw_forum] LDA+U.

[Mojtaba Rahimi]

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

Email: mrahimi93 at gmail.com
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