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

[shamik chakrabarti]

I have used 5 combinations for checking the convergence of monolayer &
lithiated monolayer graphene. They are (1) 2x2x2, (2) 3x2x2, (3) 4x3x2, (4)
4x3x3 & (5) 4x4x3. The saturation was found to be observed from 4x3x2
(total 24 k points) settings. In this regard is it appropriate to choose
4x3x2 or 3x3x3 for sampling of lithiated monolayer graphene?

On Fri, 25 Aug 2023 at 15:59, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>>> >
>>> > _______________________________________________
>>> > Wien mailing list
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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
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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
>


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