[Wien] Band Identity in spaghetti
Dr. Sharat Chandra
sharat at igcar.ernet.in
Thu Apr 7 07:17:01 CEST 2005
Dear Wien experts
In the band structure plot generated by spaghetti, when any two bands are
crossing at some point in the plot, the resulting degeneracy is lifted at
the point of crossing and the two bands are separated. This results in a
change of band identity. Suppose, at first band 1 is lower in energy, then
after the point of crossing band 2 will be lower in energy. But after the
point of band bending, band 2 will be higher in energy throughout the
range. I want to know in what way the identity of the bands are given. Are
they set after all the crossings are taken into account, or they are
labelled starting from the band which is lowest in energy?
This becomes a problem, if the identies of the bands change after the
crossing is taken into account. For example, I am interested in
calculating the contribution to DOS from each band separately using the
joint program. But this can be done correctly, only if the band identities
do not change.
I tried to find an answer to this myself, but it is not clear from the
documentation or the source code. Any comments will be quite helpful.
Regards
Sharat Chandra
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