[Pw_forum] strange bandstructure

Gabriele Sclauzero sclauzer at sissa.it
Wed Mar 4 17:15:49 CET 2009

idoldog wrote:
> Dear PWSCF user,
> I just finished a bandstructure calculation about semiconductor SrTiO3. I get a strange
> bandstructure.
> In order to see clearly, I redraw the graph and mark same bands, which may be wrong,
> with different colors.
> Some friends tell me it would be better without lines.  Another friends tell me to
> change the path of markde lines.
> I want to know that whether these bands are correct and if they are wrong, where my
> mistakes are and how to solve them.
> The server blocked my files attched, so please visit graph with colorful
> lines:http://pic.emuch.net/200903/04/33e7b7b230bfd248104b8ba1ada65361.jpg graph without
> line:http://pic.emuch.net/200903/04/4a2fdd6cbf9f7d0ce2df725c579e57ea.jpg

 From your plots it is not clear where is the problem. How did you produce that plots? 
 From which data (from pw.x output or bands.x?). What's the difference between colored and 
black lines? Do they come from the same data?...

> If you couldn't visit them successfully, mail me.
> I need your help.

Please give more helpful details (and possibly a more "readable" example plot which gives 
the same problem, if any). Version of espresso used, sequence of (post)-processing steps, 
sample input file for pw...


> all the best.
> Li Fei 2009-03-04
> _______________________________________________ Pw_forum mailing list 
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum


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| Gabriele Sclauzero, PhD Student                  |
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