[Pw_forum] k-points

[raha khalili]

Dear Ari

Very thanks for your reply.

On Wed, Dec 25, 2013 at 1:42 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>wrote:

>
> Dear Khadije,
>
>   You do not need k points in the direction corresponding to the the
> vacuum in real space. Do I understand correctly that your wire runs in the
> z direction (ie is periodic along the z)? If yes, then
>
>  1 1 n  1 1 1
>
> or
>
>  1 1 n  0 0 0
>
> would do, where "n" is an integer whose value depends on the nature of
> your physical system (insulator/metal; amount of band dispersion, size of
> possible band gap, ...) and the length of the cell in real space.
>
>     Greetings from Finland,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Wed, 25 Dec 2013, raha khalili wrote:
>
> Dear all
>>
>> I want to do relax calculation for a moelcular wire at x-y plane. What is
>> the best k-points for my structutre?
>> I've choosed k-points=2 2 2 1 1 1 for it.
>>
>> very best wishes
>>
>> --
>> Khadije Khalili
>> Ph.D Student of Solid-State Physics
>> Department of Physics
>> University of Mazandaran
>> Babolsar, Iran
>> kh.khalili at stu.umz.ac.ir
>>
>
>
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>



-- 
 Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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