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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">H.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Balaji V<br>
<b>Sent:</b> 04 March 2014 12:21<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Problem in band diagram<o:p></o:p></span></p>
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<p class="MsoNormal"> Dear All,<br>
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..
<o:p></o:p></p>
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<p class="MsoNormal">it happens in 4 to 5 places like this...<br>
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What is the reason for this and how to rectify it?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">(This is a part of bands.x output .dat file)<o:p></o:p></p>
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0.475000 0.475000 0.500000<br>
-11.826 -11.816 -11.611 -11.599 -11.129 -11.126 -11.123 -11.104 -11.120 -11.103<br>
-8.122 -8.102 -7.147 -7.133 1.555 1.565 4.595 4.595 5.839 6.351<br>
5.985 6.495 7.988 8.015 8.059 8.086 13.445 13.457 17.638 19.077<br>
17.657<br>
0.500000 0.500000 0.500000<br>
-11.816 -11.816 -11.611 -11.611 -11.126 -11.126 -11.123 -11.103 -11.123 -11.103<br>
-8.104 -8.104 -7.148 -7.148 1.554 1.554 4.592 4.592 5.987 6.354<br>
5.987 6.354 8.022 8.022 8.060 8.060 13.443 13.443 17.650 17.650<br>
19.149<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Thanks,<o:p></o:p></p>
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<p class="MsoNormal">Balaji.V<o:p></o:p></p>
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<p class="MsoNormal">M.Tech Nanoscience and Technology,<o:p></o:p></p>
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<p class="MsoNormal">Centre for Nanoscience and Technology,<o:p></o:p></p>
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<p class="MsoNormal">Madanjeet School of Green Energy Technologies,<o:p></o:p></p>
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<p class="MsoNormal">Pondicherry University.<o:p></o:p></p>
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