[CPMD-list] Magnetic Structures

[Axel Kohlmeyer]

On Fri, 22 Jul 2005, Gary Martin wrote:

GM> Hello,

gary,

GM> I have been looking through the CPMD documentation and other resources 
GM> to work out how to do calculations with materials in different spin 
GM> structures. I haven't managed to find any information on how this might 
GM> be achieved.

most likely, because there is none.

GM> What I am interested in being able to do is to give a bias to a 
GM> particular pattern of spins so that a local energy minimum is found. So, 
GM> is it possible to assign an initial magnetic moment to certain atomic 
GM> sites?

in principle this should be possible, but you'd have to implement it. 
i know at least one other plane-wave pseudopotential code, that does
have that kind of feature.

regards,
	axel.

GM> 
GM> Cheers,
GM>     Gary
GM> 
GM> 
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GM> 
GM> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.