[Wien] Choice of exchange correlation-potential for LDA+U

[Saeid Jalali]

    Hi,
  I agree that this statement of the usersguide is not so clear, since in one  side after running lstart a new wien user reads:
  SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                            5: LSDA
                         14: GGA (Perdew-Wang 91)
  and on the other hand there is no option 5 in the vxclm2.
  
  However, this is not the case for you, as you have already nicely distinguished  the above option 5 from what is stated in the usersguide, ...with the LDA (not 
  LSDA) exchange-correlation potential.... 
  
  The statement in the usersguide seems to emphasis on the double counting (dc)  term, see http://www.wien2k.at/reg_user/textbooks/orbital_potentials.ps .
  However, this, dc, seems also not be so serious, because of the following Pavel’s  comment:
      http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-November/004073.html
        

Thomas Claesson <tcl at kth.se> wrote:  Dear Wien users and developers!

In the usersguide, page 78, you find this text about the LDA+U(HMF) method:

LDA+U(HMF) - in addition the Hubbard model in the mean field 
approximation, as introduced by Anisimov et al. 1991 is also 
implemented. Note, however, that it is to be used with the LDA (not 
LSDA) exchange-correlation potential in spin polarized calculations!

I am not sure that I understand the meaning of the last sententence 
correctly. Does it mean that I only can use option #5 ("5 Perdew and 
Wang 92, reparameterization of Ceperly-Alder data, the
recommended LDA option", see usersguide page 77) when I choose
exchange-correlation potential in case.in0? Which of the available 
options is the LSDA-option referred to above to not use in this case? 
Option #1 perhaps?

Thanks for your replies!

Best regards,
Thomas Claesson




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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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