[Wien] FeO LDA+U

[Ashley Alford]

Hello Users,

I am trying to do an LDA+U calculation for FeO in the antiferromagnetic 
configuration (AFM).
I find that even when I start the calculation with the antiferromagnetic spin 
configuration and a large
value of U (up to 9eV, J = 0.89), the system goes back to a metallic 
ferromagnetic state.
I have tried modifying the density matrices and restarting.In this case, either 
the same happens or the
Fe magnetic moments wander around and never converge.

Has anyone converged a gapped AFM state for FeO?
Or at least has anyone noticed the above problem?

In the literature it is a mentioned a few times  that one needs to fully occupy 
the A1g orbital (rhombohedral system) and deplete the Eg orbitals in order 
to open a gap.
Has anyone done this successfully for FeO?

Was it sufficient to start with a particular configuration or was modification 
of the density matrices necessary?

Any help you can provide is greatly appreciated.

Ashley

PS. I am running WIEN2k_04.11 (Release 1/11/2004)





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John Ashley Alford II
Oak Ridge National Laboratory
PO Box 2008  MS6164
Oak Ridge, TN  37831-6164
Phone: (865) 576 - 6269
FAX:   (865) 241 - 0381
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