Thank you very much for your reply. I checked the .spaghetti_ene file. Actually it just contains the k points and energies on the specified path, which is defined in xxx.klist_band. What I want to find is the global band edge. I found the band gap (energy data) by checking the energy range of the bands in
xxx.scf file and the Fermi energy. But these data can not be found in the xxx.spaghetti_ene file. That means the path I chose does not pass through the band edge and I can not find the band edge position in the xxx.spaghett_ene
file. I may try to specify another path and hope it will pass through the band edge, but I doubt I would be so lucky. <br> So the problem is how to scan all the k points and find the position of the band edge. I also want to fit the effective mass at the band edge. I know
xxx.energy/xxx.energyso contain the data I want. But I don't know the format of the xxx.energy file though...<br><br>Best regards<br><br>Baoling <br><br><div><span class="gmail_quote">On 10/25/07, <b class="gmail_sendername">
Gerhard Fecher</b> <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
After calculating the band structure you should have the xxx.spaghetti_ene file,<br>this you can open with any text editor.<br>It contains E(k) that is all k points and all energies of the bands,<br>indeed you should know that 0 0 0 is the Gamma point and so on.
<br>For the symmetry points, have a look on the Bilbao server as suggested by the w2web interface.<br><br><br><br><br><br><br>-----Ursprüngliche Nachricht-----<br>Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
wien-bounces@zeus.theochem.tuwien.ac.at</a> im Auftrag von Baoling Huang<br>Gesendet: Fr 26.10.2007 04:30<br>An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>Betreff: [Wien] How to get the position of band edge
<br><br>Dear Gerhard,<br> The band edge of Bi2Te3 is not in the listed high symmetry directions. Actually I don't know the plane it is in.<br>Is there any file listed all the k points and the energy of each band?<br>
<br>Thanks<br><br>Baoling Huang<br>-----Ursprüngliche Nachricht-----<br>Von: wien-bounces at <a href="http://zeus.theochem.tuwien.ac.at">zeus.theochem.tuwien.ac.at</a> im Auftrag von Baoling Huang<br>Gesendet: Fr 26.10.2007
00:13<br>An: wien at <a href="http://zeus.theochem.tuwien.ac.at">zeus.theochem.tuwien.ac.at</a><br>Betreff: [Wien] How to get the position of band edge<br><br>You will find all bands at all high symmetry directions in the
case.spaghetti_ene file.<br><br><br>-----Ursprüngliche Nachricht-----<br>Von: wien-bounces at <a href="http://zeus.theochem.tuwien.ac.at">zeus.theochem.tuwien.ac.at</a> im Auftrag von Baoling Huang<br>Gesendet: Fr 26.10.2007
00:13<br>An: wien at <a href="http://zeus.theochem.tuwien.ac.at">zeus.theochem.tuwien.ac.at</a><br>Betreff: [Wien] How to get the position of band edge<br><br>Dear wien2K users,<br> I am trying to get the position (k space) of band edge in the band structure of Bi2Te3. I already get the band gap from
Bi2Te3.scf file and the corresponding band index.<br>But I don't know how to specify the position of the band edge in the k-space. Anyone has an idea?<br><br>Thanks a lot<br><br>Baoling Huang<br>_________________________________________________________________
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