[CP2K-user] [CP2K:11566] How to set k-points in a supercell band structure calculation ?

[Tiziano Müller]

Hi Tianshu,

The reason for the "messy" bandstructure is likely due to zone folding 
due to the use of a supercell/non-primitive unit cell.

Futhermore, make sure that you use CP2K version 5.1 or newer since CP2K 
4.1 had a bug wrt the units for the special points vectors.

Best regards,
Tiziano

On 15.04.19 07:41, Tianshu Jiang wrote:
> Hi developers and users in CP2K community,
> 
> I want to reproduce the result appearing in some literature, about 
> calculating band structure of GNR (graphene nano ribbons) .
> But I am confused about the settings in section &KPOINT_SET. I use tools 
> provided by https://www.materialscloud.org/work/tools/seekpath help to 
> identify the coordinate of
> high symmetry points.
> 
> The setting of my system is as following
> 
> |
>    &SUBSYS
>      &CELL
>        ABC [angstrom] 4.2608 2.4612 10
>        ALPHA_BETA_GAMMA 90. 90. 90.
>        #SYMMETRY HEXAGONAL
>        PERIODIC XYZ
>        MULTIPLE_UNIT_CELL 6 2 1
>      &END CELL
>      &TOPOLOGY
>        MULTIPLE_UNIT_CELL 6 2 1
>      &END TOPOLOGY
>      &COORD
>        SCALED
>        C 1./6. 1./2. 0.
>        C 1./2. 1./2. 0.
>      &END
> |
> 
> But the band structure looks messy, there are too many energy levels. 
> The plot of band structure looks
> 
> gnr.png
> 
> 
> I want to know how to extract useful energy levels and reproduce the 
> results in literature.
> Thanks for all your suggestion.
> 
> 
> 
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

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