[Pw_forum] LDA+U in PWSCF

[Eyvaz Isaev]

Dear Taner,

I did some LDA+U calculations last year. You should
just add the next lines in the SYSTEM section:

lda_plus_u =.true.
Hubbard_U= -6 (as example)
Hubbard_alpha=-1 (as example)

Regards,
Eyvaz Isaev
Theoretical Physics Department
Moscow Steel and Alloys Institute

--- Taner Yildirim <taner at nist.gov> 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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