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:[email protected]] 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/829a120b/attachment.html
