[Wien] multiplicity

[Stefaan Cottenier]

There is nothing wrong. The multiplicity in the Wyckoff label (i.e.  
the 8 in 8h) is the multiplicity in the conventional cell (a cube in  
your case), while MULT in case.struct gives the multiplicity in the  
primitive cell. For space groups of the I-type (as your nr. 87) the  
conventional cell is twice as large as the primitive cell.

Stefaan

Quoting Igor Djerdj <Igor.Djerdj at mat.ethz.ch>:

> Dear all,
> I am dealing with the structure VO2, Z=8 and space group 87. In my   
> structure there are V in 8h, O1 in 8h and O2 in 8h. General   
> multiplicity of s. g. is 16. When I insert my data in structgen, the  
>  programe generates for instance for V 4 equivalent atoms   
> (multiplicity 4), instead of 8. The same occured for oxygens. Then,   
> when I plot the band structure for O2p, I have 24 bands instead of   
> 48. When I visualise the structure with Crysden, everything is   
> perfect, i.e. the structure looks like as it should be. I am using   
> spin-polarized calculation, so I obtain two band structure for each   
> spin. Where is the problem, if any?
> Regards,
> Igor
>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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B-3001 Leuven (Belgium)

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