[Pw_forum] special points mesh

[Eyvaz Isaev]

Hi Ilyes,

"nkx nky nkz kx ky kz" means that each basis vectors
of a reciprocal lattice are divided by nkx, nky, and
nkz, respectively. The three last numbers (usually 0 0
0) means that the origin of basis vectors are not
shifted. Sometime a shift is required to avoid
divergency problem near the \Gamma point. 
You can read INPUT_PW file in the /pwdocs  directory
(or in the core directory for old versions).

Regards,
Eyvaz Isaev
Theoretical Physics Department
Moscow Steel and Alloys Institute

--- ilyes hamdi <ilyeshamdi at yahoo.fr> wrote:
> Dear Users
> In PWSCF we use six prameters to generate special
> points in Monkhorst-Pack method. the 3 last
> prameters
> are defined to be 0 or 1. What's the meaning of
> these
> and where can i find their definition  in the
> program.
> Last year i worked on CASTEP, and i have only to
> define the grid nk1,nk2,nk3. exemple 
> structure ZB
> 4x4x4 gives 10 points in CASTEP is equivalent to
> 4x4x4 001 in PWSCF.
> Thank you all
> and good luck.
>    
> 
>
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