[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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