[Pw_forum] strange bandstructure

idoldog idoldog at gmail.com
Thu Mar 5 07:23:55 CET 2009

dear Lex Kemper, Gabriele Sclauzero, Marcel Mohr,

I appreciate your help very much. I will try it follow your suggestions.

all best.


come from: Lex Kemper
send date: 2009-03-05 00:12:31
send to: PWSCF Forum
subject:Re: [Pw_forum] strange bandstructure

Hi idoldog,

I presume what you're referring to as 'strange' is the lines jumping
from one band to another. This is, as I understand it, the bands.x code
not seeing enough overlap between the kpoints to order them properly.
There are two ways to fix this:

(a) Run with more points per line in k-space
(b) If you're only interested in a few bands, fix them by hand.

Good luck!

Lex Kemper
University of Florida

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
> If you couldn't visit them successfully, mail me. 
> I need your help.
> all the best.  
> Li Fei
> 2009-03-04
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