[Pw_forum] Raman intensity and LDA+U

[zyli]

Dear Prof. de Gironcoli

    I read this statement from the abstract of your
talk in the workshop, where you use 'a consistent way' 
in fact. And I misunderstand it as an automatic way, 
since there is not enough documnets about it for me 
until now.

     Would you please give a description on how to use
PWSCF to do a LDA+U calculation in detail, or tell me
where can I find it? Thanks.

sincerely
zyli


----- Original Message -----
From:Stefano de Gironcoli <degironc at sissa.it>
To:pw_forum at pwscf.org
Subject:Re: [Pw_forum] Raman intensity and LDA+U
Date:Mon, 17 Mar 2003 02:05:19 +0800
> dear PWSCF users,
> 
> On Mon, 10 Mar 2003, zyli wrote:
> 
> > 
> >      It's said that the PWSCF can determine the Hubbard U
> > parameter in LDA+U calculations automaticaly. But in the 
> > INPUT.PW I also find that I need to give Hubbard_U as a 
> > parameter, why?
> > 
> 
> Where is it said that PWSCF can determine the Hubbard U parameter 
> AUTOMATICALLY ?
> It is not true. Please let me know where this is stated so we can 
> correct this error.
> 
> PWSCF can perform LDA+U calculations using an input value for U
> specified using the Hubbard_U variables in &system namelist.
> PWSCF can compute a value for U from the variation of the localized
> state occupancy due to a localized perturbing potential specified
> through the Hubbard_alpha variables in &system namelist.
> 
> Details about the idea are contained in Matteo Cococcioni's PhD thesis
> and in a paper we are currently writing.
> Defining automatic this procedure is, to say the least, an exageration.
> 
> Stefano de Gironcoli
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 


===================================================================