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

Thomas Claesson tcl at kth.se
Thu Aug 17 10:35:55 CEST 2006


Dear Wien users and developers!

I have a general question on how to plot a bandstructure with character 
in a spin-polarized case. I am working with LSDA+U calculations on AF-II 
NiO and I want to see the Ni-3d and O-2p character of the bands. Since 
the structure has two inequivalent Ni-atoms (one for spin up and one for 
spin down) I need to produce bandstructure plots with character values 
for both Ni-atoms and then add these sets of character values to see the 
total amount of Ni-3d character. This is fine, here comes my question:

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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