[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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