[Pw_forum] starting occupation for lda+u in case of a full d shell

Henning Glawe glaweh at physik.fu-berlin.de
Fri Mar 10 16:49:15 CET 2006

I'm currently trying to reproduce the antiferromagnetic insulating solution
for CaCuO_2, using the lda+u method. Though I am still fighting with the
determination of the U, I have spent some thoughts on the 'actual' LDA+U
calculation, always having the example25 in mind.

Imagine I converged to a nm metallic solution, how could I ever be
able to change the starting occupations: Cu has got 3d^10 4s^1 valence,
with the d state being the localized one treated in LDA+U. As the d state is
full and non-magnetic in the starting, atomic configuration, how could one 
ever change its occupation for majority/minority spin component to start from
another configuration? 

c u

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