Subject: Charge/spin self-consistency

From: a.horsfield_at_ucl.ac.uk
Date: Thu, 31 Mar 2005 12:56:45 +0100 (GMT Standard Time)

Hi,

I have been struggling to obtain self-consistency (using an atomic orbital 
density functional code) for magnetic cobalt wires. The program uses Pulay 
mixing (as described in papers about vasp), or linear mixing.

My question is: are there any clever tricks for magnetic systems? In 
particular, are there any mixing schemes in which the spin density and the 
charge density are updated in a consistent fashion? At present, I update 
the charge density and the spin density independently. I have been unable 
to find in the literature any attempts to treat them on something like an 
equal footing.

Cheers,

Andrew

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             Andrew Horsfield             a.horsfield_at_ucl.ac.uk
                   Department of Physics and Astronomy,
                        University College London,
               Gower Street, London WC1E 6BT, United Kingdom
             Phone:+44-(0)20-7679-7701  FAX:+44-(0)20-7679-1360
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