[Wien] AFM calculation of superlattice

[Peter Blaha]

I do not know about this particular system.

However, one cannot always force any arbitrary magnetic configuration, 
in particular not for metallic systems.
While I cannot say if your result is correct, in principle it could be 
ok. On interfaces quite different magnetic order may occur than in the bulk.
(You did not say how the spin of Co is set up (and comes out).

You may retry, but start out with atomic moments which are closer to the 
final bulk moments (eg. don't start Ni with 2 mB, but only 1) or 
introduce also some small s-moment.

qianlijie84 schrieb:
> 
> Dear Peter Blaha,
>     I'm sorry to post my email to your private   I do some calcultions 
> for the Co4/Cu4/Ni4 superlattices. But the result of the AFM calculation 
> is unpre
> dictable. I modify the Ni in *.in1c
>        / Ni
>        Ar 3 5
>       3, 2,2.0  N
>       3, 2,2.0  N
>       3,-3,1.0  N   <=== spin flipped
>       3,-3,3.0  N   <=== spin flipped
>       4,-1,1.0  N
>       4,-1,1.0  N/
> / /The moments of the first three Ni layers become negative, but the 
> fourth Ni layer remain plus . I have changed the spin of the Ni atom and 
> the moment must be negative as expected. I try several times and the 
> result remains the same.
>   Any suggestion will be ok !
>                                    ljqian
> 
> 
> 
> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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