[Wien] FeO LDA+U

[Peter Blaha]

Do you have an AF rhombohedral cell with 2 Fe atoms and one Ni ?

The Fe have opposite spin ?

If I remember correctly, there was no problem in going from GGA to LDA+U
and getting an insulator. 

However, you can play with the density matrix
and occupy the d-z2 (m=0) orbital. Use  x org -up/dn and runsp -orbc for
some steps, until you release it using runsp -orb
 

> 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)
> 
> 
> 
> 
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> 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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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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