[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
More information about the Wien
mailing list