The ABINIT Users Mailing List ( CLOSED )

[Bernard Amadon <bernard.amadon@cea.fr>]

Hello,

To complete the answer, you can find related information in variable
usepawu 
(http://www.abinit.org/Infos_v5.5/input_variables/varpaw.html#usepawu)
and in the file  doc/users/HowtodoLDA+U.txt.
I would also say, that in principle ixc should not be given in the input 
as it is supplied in the (PAW) atomic data.
In the current implementation in Abinit, both LSDA+U and GGA+U 
calculations can be carried out:
you just have to use LDA or GGA atomic data.

Best
Bernard Amadon

Josef Zwanziger a écrit :
> Hi,
> I have found the following combination to work quite well: 
> 1) Use PAW, and in particular use atompaw to make your PAW data sets (I had 
> been using USPP for a long time, but I switched--atompaw is much easier and 
> gives very good results).
> 2) In your input, use:
>
> usepawu 1
> lpawu ... (here -1 for the atom types without U+J, and L for the angular 
> momentum of the atom types to be treated with U and J)
> upawu : value of U for each atom type (irrelevant for the atoms in lpawu that 
> are not being treated)
> jpawu: value of J for each atom type (also irrelevant for atoms not being 
> treated)
> nsppol 1 or 2 depending on your system
> nspden 2 (required for LDA+U in abinit)
> ixc 1 (fairly limited set of ixc's available for LDA+U calcs, see 
> documentation)
> spinat ... (use this to break spin symmetry if desired)
>
> good luck--
>
>
> On Tuesday 27 May 2008 06:52, Anurag Chaudhry wrote:
>   
> > Hello everyone,
> >
> > Few days back I saw a couple of mails about LDA+U calculations with Abinit.
> >  I would like to do LSDA+U calculations.  can anyone suggest how to setup
> > such a calculation and what pseudopotentials to use ?
> >
> > thanks and regards,
> > Anurag
> >
> >
> >
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