[Pw_forum] LDA+U in PWSCF

[Matteo Cococcioni]

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
> ********************************************************************
>
>