[CP2K:10102] Re: Plot band structure !

Tiziano Müller tiziano... at chem.uzh.ch
Mon Mar 19 08:53:16 UTC 2018

Hi Tianshu

On 19.03.2018 03:58, Tianshu Jiang in Beijing wrote:
> By the way, in this page: 
> https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation, how 
> to get the final band structure after transforming the *.bs file to .CSV 
> file? I did not major in physics or chemistry, so the meaning of each 
> row is ambiguous for me.

The first 3 columns are coordinates in reciprocal space (the path 
through the Brillouin zone), the remaining columns the respective 
relative energy values (in eV).

In last years exercise there is a two-line gnuplot example on how to 
plot them:


Best regards,

> 在 2018年3月19日星期一 UTC+8上午2:38:14,Junbo Chen写道:
>     Hi Tianshu,
>     I found the plot script inside the tar.gz file from the page you
>     linked, as "plot_band.plt".
>     Junbo
>     On Sunday, March 18, 2018 at 3:43:03 AM UTC-4, Tianshu Jiang in
>     Beijing wrote:
>         Hello, everyone !
>         I am studying the tutorial of CP2K. But I could not find the
>         scripts of plotting band structure of graphene. In this chapter:
>         https://www.cp2k.org/exercises:2015_ethz_mmm:bs
>         <https://www.cp2k.org/exercises:2015_ethz_mmm:bs>, the
>         plot_band.plt script could not be found.
>         Does anyone know where to find the file?
>         I will appreciate for your help.
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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
tiziano... at chem.uzh.ch

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