[Wien] LDA+U

[Saeid Jalali]

    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:
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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