[Wien] Bandstructure plotting with character in a spin-polarized case

[Peter Blaha]

The l,m decomposed partial charges are per single atom, while the total 
partial charge of an atom includes it's multiplicity.

Eg. a p-state could have 60% Oxygen character, but the "p" character is 
30% when the multiplicity is 2. 

> Now I want to compare the total Ni-3d character with the amount of O-2p 
> character in the same bands. Since the structure only contains ONE 
> O-atom I need to know if I have to multiply the O-2p character values by 
> a factor of 2 in order for them to be comparable the sum of the Ni-up 
> and Ni-dn character values?
> 
> Any comments and suggestions are welcome.
> 
> Thanks for your replies!
> 
> Best regards,
> Thomas Claesson
> 
> 
> 
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                                      P.Blaha
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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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