[Pw_forum] Problem in band diagram

[Hadi Arefi]

Bands crossing each other is not a problem by itself but if you are having noise, turning off the symmetry in bands calculation might solve the problem.

Best,

H.

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Balaji V
Sent: 04 March 2014 12:21
To: pw_forum at pwscf.org
Subject: [Pw_forum] Problem in band diagram

 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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