[Pw_forum] k-points for a periodic but large cell

[manchugh at iitk.ac.in]

Thank you for your help Yavar T. Azar

-- 
Manjusha
Research Scholar
Department of Chemistry
Indian Institute of Technology, Kanpur
U.P., India


> If your cell is large enough in both X and Y directions, you can use GAMMA
> point (1 1 1  grid), and you should check it by convergence test on a
> special physical character of your system.
> Also remember if your cell dimension has the 3:1:3 ratio,  the  1:3:1 grid
> is vise  is reliable.
>
> bests
>
> On Wed, Jan 28, 2015 at 4:37 PM, <manchugh at iitk.ac.in> wrote:
>
>> Dear pwscf users
>>
>> I want to use a slab of X*Y dimensions where X is 3 times larger than Y.
>> I
>> know that for a slab geometry, 1 k-point is used in z-direction. Can we
>> use 1 k-point for one dimension of a unit cell like above. The Y
>> dimension
>> of the above said unit cell is larger than X but both X and Y are
>> periodic.
>>
>> Thank you
>> Regards
>>
>> --
>> Manjusha
>> Research Scholar
>> Department of Chemistry
>> Indian Institute of Technology, Kanpur
>> U.P., India
>>
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>
>
>
> --
>
> Yavar  T. Azar
> Physics Dept. Amir Kabir University of Technology
> Tehran, Iran
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