[Wien] LDA+U

[Saeid Jalali]

    Although you are right in a pure theoretical point of view, in  practice one only would take the spins of d, 4f, and 5d electrons into account.
  It appears that you have mixed up non-magnetic with paramagnetic, see C. Kittle.
  
    
  I have to confess that you are so accurate that has the capability to be a great mathematician .
  
  Gerhard Fecher <fecher at uni-mainz.de> wrote: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  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.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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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.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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