[Wannier] Why interpolation of bands on equivalent k path gives different result?

Giovanni Pizzi giovanni.pizzi at epfl.ch
Fri Sep 29 09:41:32 CEST 2017


Hi,
did you try setting

use_ws_distance = True

in the input file?

The documentation/explanation is at page 89 (chapter 9) of the Wannier90 
user guide (user guide of version 2.1.0):
http://www.wannier.org/doc/user_guide.pdf

Giovanni

-- 
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi


On 09/29/2017 09:07 AM, balabi wrote:
> Dear developers,
>     I am using wannier90 2.1.0 , and testing example03 on silicon with 
> projection of sp3
>     First I run
>     wannier90.x silicon
>     then I restart bands_plot on two equivalent path:
>
> 1.
> begin kpoint_path
> L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
> end kpoint_path
> this path is the same as the example file, but only contains L G X point
> and this is the interpolated band structure : 
> https://pasteboard.co/GMzAHhS.png
> This is almost the same is the tutorial
>
> 2.
> Begin  Kpoint_Path
> L  0  0.5  0    gG  0  0  0
> gG  0  0  0     X  0  0.5  0.5
> End  Kpoint_Path
> this path should be exactly equivalent to previous path.
> But the interpolated band structure is surprisely different from 
> previous case: https://pasteboard.co/GMzDTLT.png
> Note the circled part is quite different.
>
> What is wrong?
>
> best regards
> balabi
> Nanjing University, China
>
>
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.qe-forge.org/pipermail/wannier/attachments/20170929/0976e4af/attachment.html>


More information about the Wannier mailing list