Dear Pavel, 

Many thanks indeed for the reference of your 
two recent publications which are very stimulating 
and also related directly to the problem I have been asking 
for. 

I have two further questions may be you can anwser as follow. 

(i) Your calculations taking into account the electron-electron 
correlation effects (via LE-SIC and/or LDA+U) 
so far have been applied for solids. Do you have or know similar experiences 
(not neccessary within the wien2k) 
with HFC evaluations for molecule systems (with transition element)? 

(ii) Is the LE-SIC funftional already implemented in the current 
version of WIEN2K and available for users? 

Kind regards, 
Duc.
 
In message <Pine.GSO.4.33.0404150645480.18062-100000@sun175.fzu.cz> wien@zeus.theochem.tuwien.ac.at writes:
> Dear colleague,
> 
> here are two recent publications:
> Phys. Rev. B 66,184434 (2002)
> Phys. Rev. B 67 140403 (2003)
> 
> Regards
> Pavel Novak
> 
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp@fzu.cz
> 
> On Wed, 14 Apr 2004, Manh Nguyen wrote:
> 
> > Dear Wien2k users/developers
> >
> > It would be helpful if you could let me know
> > of any work/publication about hyperfine constant (HFC) calculations
> > using the Wien2k code.
> >
> > I am particularly interested in the accuracy of such
> > calculations in comparision with avaliable experimental
> > data. We have done several calculations
> > of HFC for transition metal elements using full potential
> > DFT with localized atomic basis set and we need to compare our
> > results with similar calculations using plane wave basis. I hope
> > the Wien2k code would provide some benchmark ideas for this purpose.
> >
> > Thank you for your attention.
> > Duc
> > --
> > Dr Duc Nguyen-Manh
> > Department of Materials, University of Oxford
> > Phone: 44 (0) 1865 273 661 Fax: 44 (0) 1865 273 764
> > Email: manh.nguyen@materials.ox.ac.uk
> >
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> >
> 
> 
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-- 
Dr Duc Nguyen-Manh                   
Department of Materials, University of Oxford
Phone: 44 (0) 1865 273 661 Fax: 44 (0) 1865 273 764
Email: manh.nguyen@materials.ox.ac.uk


