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Antiferromagnetic Fe-Co coupling in Fe[Co(CN)6]

Posted: Thu Aug 26, 2010 9:33 pm
by mukul
I'm trying to calculate energy of Fe[Co(CN)6] lattice where Fe and Co are coupled through antiferromagnetic coupling. However, I am not able to do it through the MAGMOM tag - as it forces to a FM solution, even when I initially start with an AFM coupling.

* I'hv tried with with and without U.

Anyone has any idea - how can I FORCE the VASP calculation into an AFM Fe-Co state?

Thanks,
Mukul

Antiferromagnetic Fe-Co coupling in Fe[Co(CN)6]

Posted: Wed Sep 01, 2010 12:22 am
by jlrch