[Wien] How to get the position of band edge

[Gerhard Fecher]

After calculating the band structure you should have the xxx.spaghetti_ene file,
this you can open with any text editor.
It contains E(k) that is all k points and all energies of the bands, 
indeed you should know that 0 0 0 is the Gamma point and so on.
For the symmetry points, have a look on the Bilbao server as suggested by the w2web interface.






-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Baoling Huang
Gesendet: Fr 26.10.2007 04:30
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien]  How to get the position of band edge
 
Dear Gerhard,
    The band edge of Bi2Te3 is not in the listed high symmetry directions. Actually I don't know the plane it is in.
Is there any file listed all the k points and the energy of each band? 

Thanks

Baoling Huang
-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Baoling Huang
Gesendet: Fr 26.10.2007 00:13
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to get the position of band edge

You will find all bands at all high symmetry directions in the case.spaghetti_ene file.


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Baoling Huang
Gesendet: Fr 26.10.2007 00:13
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to get the position of band edge
 
Dear wien2K users,
     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.
But I don't know how to specify the position of the band edge in the k-space. Anyone has an idea?

Thanks a lot

Baoling Huang
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