[Pw_forum] Strange bandstructure for metallic carbon nanotube
chengyu.young at gmail.com
Fri Aug 12 23:43:54 CEST 2011
Sorry to post this email again cause the image in this one is bigger
and easy to see.
I tried to plot the bandstructure for carbon nanotube(5,5), however,
the result looks strange. I have 20 carbon atoms in a unitcell, and I set
the number of bands(nbnd=80 or 48).
nbnd=80 is out of the consideration that conduction bands+valence
nbnd=48 is from the 20% more for metal.(here the carbon nanotube is
The third picture is after I added no_overlap=.true. in the
bands.infile for nbnd =48.
All the three pictures are far from the band structure in literature,
and I don't know if they are wrong.
Can somebody give me an advice and I apprieciate it very much.
University of Central Florida, USA
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