[Wien] LDA+U

[hamad@fhi-berlin.mpg.de]

Thanks Saeid,
         but as we know that LDA+U is needed for systems with strong
electron-electron interaction, this appears in transition metal
oxides that causes the wrong prediction of metallic type rather
than insulator "Mott-Hubbard insulators".
So what about pure transition-metal systems, I think in this case the
screening effect reduces the electron-electron interaction and in this
case LDA+U is not needed. Am I right??
Thanks
Bothina


>     Yes, it is meaningful. LDA+U is intended to improve L(S)DA  weakness
> of treating strongly correlated f/d density of states. Magnetic
> systems will be non-magnetic  in higher temperature. In higher
> temperatur,
  those systems again have their d/f states which need
> (sometimes) improvement including  LDA+U. However, in practice as
> mentioned in the textbook it is necessary to be treated magnetically
> even non-magnetic systems.  This can be done as  discussed in the
> usersguide and frequently in the  list using runsp_c_lapw script
> (instead of run_lapw) to constrain to be zero the magnetic moment:
>         http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006863.html
>   http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-October/005994.html
>   http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-April/002425.html
>   http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-December/006304.html
>
> Bothina Hamad <hamad at fhi-berlin.mpg.de> wrote:  Dear Wien users,
>                  I want to ask if is it possible to use LDA+U method in
> a nonspin-polarized calculations? does it have a meaning?
> Best regards
> Bothina
> --
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> Bothina Hamad             Phone:  (+49 30) 8413-4851
> Fritz-Haber-Institut      Fax:    (+49 30) 8413-4701
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> Sincerely yours,
> S. Jalali.
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
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