[Pw_forum] (no subject)

Stefano Fabris Fabris at democritos.it
Mon Aug 16 13:59:23 CEST 2004

On Fri, 13 Aug 2004, Ruijuan Xiao wrote:

> Hello! I have a question about PWscf procedure. In the PWgui,
> parameters setting for LDA+U calculation are provided. But on your
> web sit www.pwscf.org/about.htm and the manual, nothing has been
> mentioned about LDA+U. I wonder whether this procedure can be used
> to do some calculation by using LDA+U method.

Dear Ruijuan,

a short description of the PWscf input variables for a LDA+U
calculation is included in the Doc/INPUT_PW file. Here is an extract:

lda_plus_u        LOGICAL   ( default = .FALSE.)
Hubbard_U(I)      REAL      ( default = 0.D0 for all species)
Hubbard_alpha(I)  REAL      ( default = 0.D0 for all species)
               parameters for LDA+U calculations
               If lda_plus_u = .TRUE. you must specify, for species I,
               the parameters U and (optionally) alpha of the Hubbard
               model (both in eV). See:
               Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991);
               Anisimov et al., PRB 48, 16929 (1993);
               Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994);
               Cococcioni and de Gironcoli, cond-mat/0405160

For more informations about the method and some basics ideas on its 
implementation in a pseudopotential-plane waves formalism, you can 
have a look in M. Cococcioni PhD thesis:


Best wishes,
				Stefano Fabris

Stefano Fabris                               fabris at democritos.it
INFM DEMOCRITOS - SISSA                      tel: +39 040 3787405
via Beirut 2-4, I-34014 Trieste, Italy       fax: +39 040 3787528

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