The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@dal.ca>]

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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-- 
Josef W. Zwanziger
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dept. of Chemistry and Inst. for Research in Materials
Dalhousie University
Halifax B3H 4J3 Canada
+1 (902) 494-1960
jzwanzig@dal.ca
http://jwz.chem.dal.ca

On sabbatical January-July 2008
Max Planck Institute for Polymer Research
Mainz, Germany