[CP2K-user] [CP2K:17287] In ability to get the correct band structure of graphene

[Anjali ganai]

Thank you very much.

On Wed, 6 Jul 2022, 6:39 pm Matt Watkins, <mattwatkinsuk 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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>>>
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