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- From: Josef Zwanziger <jzwanzig@dal.ca>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] LDA+U calculations
- Date: Tue, 27 May 2008 09:45:18 +0200
Did the ixc issue change? At least in some versions, the ixc variable had to
be set to a fairly limited set of possibilities for LDA+U calculations, has
that restriction been lifted?
Joe
On Tuesday 27 May 2008 09:32, Bernard Amadon wrote:
> 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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--
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
- [abinit-forum] LDA+U calculations, Anurag Chaudhry, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Josef Zwanziger, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Bernard Amadon, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Josef Zwanziger, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Bernard Amadon, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Josef Zwanziger, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Bernard Amadon, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Josef Zwanziger, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Bernard Amadon, 05/27/2008
- Re: [abinit-forum] LDA+U calculations, Josef Zwanziger, 05/27/2008
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