[Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?

[shamik chakrabarti]

With regards to the above discussion, which choice would be correct for
lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ?

Looking forward to your reply.

with regards,

On Fri, 25 Aug 2023 at 15:23, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Sir,
>
>             Should I keep 3x2x2 for a structure having less atoms along y
> & z -direction in comparison to x-direction?
>
> On Fri, 25 Aug 2023 at 20:46, Peter Blaha <peter.blaha at tuwien.ac.at>
> wrote:
>
>> Did you do the calculations ? Then you know the answer.
>>
>> All what we can say without details: One of the choices is for sure wrong.
>>
>> Am 25.08.2023 um 07:15 schrieb shamik chakrabarti:
>> > Dear Wien2k users,
>> >
>> >                           I have a basic question.
>> > Whether there would be energy difference between k point sampling via
>> > 2x2x3 & 3x2x2?
>> >
>> > Looking forward to your reply.
>> >
>> > witty regards,
>> > --
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> >
>> > _______________________________________________
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>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300
>> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
>> WWW:   http://www.imc.tuwien.ac.at
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>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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