[Wien] afm calcualtions

[Peter Blaha]

If the supergroup is the same, you cannot use runafm.

Your structure has 2 Cu atoms on different crystallographic sites.
The moments on these two sites can be parallel (ferromagnetism) or
antiparallel (this is what you call AFM, but in general it is more
like "ferrimagnetic", because there is NO SYMMETRY which restricts
the two moments to have the same magnitude, but they could be slightly
different).

In any case. runsp is the proper choice and you may want to run two calculations,
one where you start with identical moments for the 2 Cu sites, and one where you
have flipped the spin on one of them.

>   the attachement is the Structure of Sn14Cu2O32, and the supergroup 
> is identical as the structure file.
> 
>   can you point to me where my error is?
> 
> -----------------------------------------------------------
> 
> Are you sure, the compound is a "real" antiferromagnet ?
> 
> This means you have a 2 Fe (Cu) atoms, which are chemically equivalent
> and have the same crystallographic site. Only when magnetism is
> considered, the equivalent positions split into two different ones.
> 
> In the runsp  calculation these two atoms must have EXACTLY identical
> charges and opposite spins.
> 
> How did you create case.inclmcopy ? (x afminput) ? Did you have a
> "high-symmetry file" ? Eventually, this file is not correct.
> 
> zhchwsd at 163.com 
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> schrieb:
>  >/ Dear all wienusers:
> />/
> />/    when I calculated the struct Sn14Fe2O32, runsp_lapw performs very
> />/ well. however, when i run runafm_lapw, the process show ghost band. if
> />/ run runafm_lapw -in1new 2, the problem always exit.
> />/
> />/   how can i resulst this problem.
> />/
> />/   thank in advance for all suggestions.
> />/
> />/ 
> />/
> />/  chang-wen zhang
> /
> 
> 
> 
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-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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