[CP2K-user] [CP2K:17273] In ability to get the correct band structure of graphene

[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

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
>>
>> -- 
>> You received this message because you are subscribed to a topic in the 
>> Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit 
>> https://groups.google.com/d/topic/cp2k/mgXIv4fPmJg/unsubscribe.
>> To unsubscribe from this group and all its topics, send an email to 
>> cp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/18b0ee2f-6465-4386-8c9d-d229178fb6c7n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/18b0ee2f-6465-4386-8c9d-d229178fb6c7n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/819643a9-f340-4575-a902-8f7351c8a38bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220706/0a0be787/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphene_kp_dos_seekPath.inp
Type: chemical/x-gamess-input
Size: 4260 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220706/0a0be787/attachment-0001.inp>