[Pw_forum] LDA+U in PWSCF

[Eyvaz Isaev]

Dear Matteo,

I am also interested getting your Thesis. 

Regards,
Eyvaz Isaev


--- Matteo Cococcioni <matteoc at MIT.EDU> wrote:
> 
> Dear Taner,
> 
> the LDA+U in pwscf was implemented by Stefano de
> Gironcoli and me. To help
> you I can provide my PhD thesis where the theory of
> this part is
> illustrated, and also some examples of input for
> pwscf. Anyway to run a
> LDA+U calculation is quite simple: you just need to
> give a non zero value
> to the input variable Hubbard_U and set the logical
> variable lda_plus_u
> to .true. . You can find some explanation about this
> in the
> pwdocs/INPUT_PW file.
> Let me know if you want my thesis or have some
> problems with lda+U
> calculations.
> 
> best,
> 
> 		Matteo
> 
> On Mon, 4 Aug 2003, Taner Yildirim wrote:
> 
> >   Dear Users,
> >
> > I would like to play with LDA+U in pwscf. I was
> just wondering
> > if anybody has done such a calculations using
> pwscf. I couldn't
> > find anything in the user manual on this subject.
> >
> > Thanks in advance,
> >
> > Sincerely
> > Taner
> >
> >
>
********************************************************************
> > Dr. Taner Yildirim, Ph.D. Physicist, Condensed
> Matter Science Group,
> > taner at nist.gov                     NIST Center for
> Neutron Research,
> > PHONE: 301-975-6228     National Institute of
> Standards & Technology
> > FAX  : 301-921-9847                     
> Gaithersburg, MD 20899-8562
> > Web  : http://webster.ncnr.nist.gov/staff/taner
> >
>
********************************************************************
> >
> >
> 
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