[Pw_forum] Problem in band diagram

Balaji V balajinanoscience at gmail.com
Tue Mar 4 13:20:34 CET 2014


 Dear All,
   When i generated the band structure of tin oxide bands cross each
other.. if we see the energy values of the last two bands for both k points
( at which it cross)  below we can the energy values of 2 bands are
interchanged.. Why this happen in a band diagram..
it happens in 4 to 5 places like this...

What is the reason for this and how to rectify it?

(This is a part of bands.x output .dat file)

0.475000  0.475000  0.500000
 -11.826 -11.816 -11.611 -11.599 -11.129 -11.126 -11.123 -11.104 -11.120
-11.103
  -8.122  -8.102  -7.147  -7.133   1.555   1.565   4.595   4.595   5.839
6.351
   5.985   6.495   7.988   8.015   8.059   8.086  13.445  13.457  17.638
19.077
  17.657
            0.500000  0.500000  0.500000
 -11.816 -11.816 -11.611 -11.611 -11.126 -11.126 -11.123 -11.103 -11.123
-11.103
  -8.104  -8.104  -7.148  -7.148   1.554   1.554   4.592   4.592   5.987
6.354
   5.987   6.354   8.022   8.022   8.060   8.060  13.443  13.443  17.650
17.650
  19.149


-- 
Thanks,
Balaji.V
M.Tech Nanoscience and Technology,
Centre for Nanoscience and Technology,
Madanjeet School of Green Energy Technologies,
Pondicherry University.
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