[Wien] How to get the position of band edge

[Gerhard Fecher]

Did you use the correct Fermi-energy for the spaghettis ?
.spaghetti_ene gives all energies with the Fermi energy set to zero, like usual.

If you have a look on the spagehettis, is there any hint that the band edge is off from a high symmetry point or high symmetry direction ?

Check the usersguide for FSGEN, this should allow you to calculate 
the Fermi-surface or other surfaces of constant energy over the complete Brillouin zone.

Ciao
Gerhard 


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Baoling Huang
Gesendet: Fr 26.10.2007 17:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to get the position of band edge
 
    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.
    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...

Best regards

Baoling

On 10/25/07, Gerhard Fecher <fecher at uni-mainz.de> wrote:
>
> After calculating the band structure you should have the xxx.spaghetti_enefile,
> 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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