[Wien] LDA+U

[Gerhard Fecher]

It seems you mix up spin polarised calculations with magnetism. Indeed, a non-spinpolarized calculation can not result in a ferromagnetic or anti-ferromagnetic ground state. However, the electrons carry always a spin, even one may neglect it in some cases.
LDA+U is not designed for non-spinpolarised cases.

Just to mention: non-magnetic is a non-word. The fact that a system is not ferromagnetic (including not ferrimagnetic, not anti-ferromagnetic, or other type of spin ordering) results still in a magnetic system either paramagnetic or diamagnetic but never non-magnetic.

LDA+U has rather nothing to do with temperature effects, it just tries to improve static type correlations. To include temperature effects, you may have to use dynamical mean field theory (DMFT) or something similar.


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Saeid Jalali
Gesendet: Di 25.07.2006 22:05
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] LDA+U
 
    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 temperature  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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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
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