[Wien] afm calculations

[Peter Blaha]

If you do not understand the Cr example, than forget about the runafm option.

Do a normal spin-polarized calculation (runsp), but still, do not forget to "flip"
the spin of the AFM atoms during init. The new    instgen -ask    allows this to do easily.

mahshid hezary schrieb:
> Dear Wien Users,
> I am a new user and doing some calculation about afm. I have read the UG 
> and FAQ and searching ML. it seems to me that there is not enough  
> information about afm calculations. Could anyone please give me the 
> responce of the following Qs. or show  me a reference for more study?
> 1- what is the  criteria for making a  case.struct _supergroup in general?
> 2-how to find the proper symetry operation matrices for any case if we 
> are not able to find the prper supergroup?
> 3-what is the forth column in the symetry operation matrice which has 
> been used in UG for bcc Cr ( i. e. 0.50 0.5 0.5)?
>  Regards,
> M. Hezary,
> 
> 
> 
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-- 
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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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