In ability to get the correct band structure of graphene

[Anjali ganai]

Dear All,

I have been trying to get the band structure of graphene. But the band structure doesn't look like a semimetal. I  tried with higher value of NPOINTS and changed the Kpoint girds even, but it was of no help. Can anyone please suggest me something.

The input  file and the bandstructure have been attached.

Regards,

Anjali

[Anjali ganai]

Dear All,

I tried finding the band structure of hexagonal boron nitride even but the result does not match with what is expected. Any help is highly appreciated. I can't find what else to change in the input file. Can someone please suggest me something.

Input file and band structure are attached.

Regards,

Anjali

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[Matt Watkins]

Hello,

I used the seeK-path tool (linked in cp2k tools, https://www.materialscloud.org/work/tools/seekpath) to generate a band path for graphite.

Quick look at the results looked reasonable.

Matt

[Anjali ganai]

Thank you very much.

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[Anjali ganai]

Dear All,

I have been trying to match the band structure of graphene obtained from cp2k run to that shown in Fig3. of the pdf file (band.pdf) attached.

It seems to me that the Fermi level has not been set to zero in the cp2k output files.  I found the following line  in the .out file 

Fermi energy:                                                -0.25438602520561

and converted it to eV by multiplying it with 27.2.

So, I added 6.9 to the values (from 4th to the 14th column) of .csv file (file attached) and then plotted the band structure using gnuplot(band_energy_out.dat).

But it (band.pdf) doesn't look like the one desired.

Any suggestion on what can lead to the desired result, will be very helpful.

(Input, output and .bs files attached)

Regards,

Anjali