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

Thomas Claesson tcl at kth.se
Mon Aug 21 14:28:44 CEST 2006


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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