[CP2K-user] [CP2K:17361] In ability to get the correct band structure of graphene

[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

On Thursday, July 7, 2022 at 4:06:20 PM UTC+5:30 Anjali ganai wrote:

> Thank you very much.
>
> On Wed, 6 Jul 2022, 6:39 pm Matt Watkins, <mattwa... at gmail.com> wrote:
>
>> 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
>>
>> On Wednesday, 6 July 2022 at 09:22:49 UTC+1 Anjali ganai wrote:
>>
>>> 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
>>>
>>> On Tue, Jul 5, 2022 at 12:50 PM Anjali ganai <jk83... at gmail.com> wrote:
>>>
>>>> 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
>>>>
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