[Wien] slab speed up

[Rossitza Pentcheva]

Dear John,
typically the relaxations (e.g. contractions of interlayer distances) in 
a non-spinpolarized calculation are stronger than for a spin-polarized 
one due to the magnetovolume effect. Thus doing first the nonmagnetic 
calculation may not save time.

Best,
Rossitza Pentcheva

John Appleton wrote:

> Dear Users,
>  
> I wish to relax a large slab so I want to
> ask experienced users the following
> question:
>  
> Is the relaxed geometry obtained in a non-spin polarized
> calculation very different from the relaxed geometry
> in a spin-polarized calculation.
>  
> The reason for asking is that a closeness in
> geometry imply that one can save a time
> factor of 2 by first doing nsp. Then take the
> geometry and relax it at sp with the assumption
> that the nsp structure is not far away from the minimum
> of the sp structure.
>  
> Thanks
>  
> J A 
>
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-- 

Dr. Rossitza Pentcheva
Department of Earth and Environmental Sciences    phone: +49 89 2180 4352   
Section Crystallography                 fax:   +49 89 2180 4334   
Ludwig-Maximilians-University Munich    e-mail: pentcheva.at.lrz.uni-muenchen.de
Theresienstr. 41         80333 Munich
            www: http://www.krist.geo.uni-muenchen.de/ober/pentche.htm

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