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

[Tianshu Jiang]

Hi Müller, 
the program I am using is cp2k 4.1, I will reinstall newer version to test 
my system.

By the way, what key words should I added to the input file if I want to 
do a non-primitive calculation ?
Or there is some tutorial to refer ? And how should I deal with the data 
for plotting to get a fig compared to those in literature? 
I have been using the script cp2k_bs2csv.py and another python script 
written by myself to plot the fig. 

I major in computational mathematic, therefore, maybe I have no such clear 
insight into the calculation in solid physics and computational chemistry.

Thanks for your patience !

在 2019年4月15日星期一 UTC+8下午5:32:44，Tiziano Müller写道：
>
> 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 
> tiz... at chem.uzh.ch <javascript:> 
>
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