[Pw_forum] Why there difference between my results and those

[Eyvaz Isaev]

Hi,

--- ÕÅ ºé±ò <leoant21 at hotmail.com> wrote:
> Thank you for your kind help.

You are welcome.

>  number of k points=  283  gaussian broad. (ryd)=
>  0.0100     ngauss =    0
>        cart. coord. in units 2pi/a_0
>         k(   1) = (   0.0000000   0.0000000  
> 0.0000000), wk =   0.0070671
>         k(   2) = (   0.0000000   0.0100000  
> 0.0000000), wk =   0.0070671
>         k(   3) = (   0.0000000   0.0200000  
> 0.0000000), wk =   0.0070671
> 
> Isn't these k-points in cartesian? And how can one
> adjust k-points to fit 
> in different coordination?

They are in cartesian, sure. 

If you have a R-point with (rx,ry,rz) coordinates with
respect to basis vectors a,b,c, then the cartesian
ones could be obtained according to transformation
rx*ax+ry*bx+rz*cx for X, and similarly for Y and Z. 

For high symmetry k-points please have a look at a
textbook, say Bradly&Cracknell, Ashcroft&Mermin,
Cracknell&Wong, Kittel, etc. 

Bests,
Eyvaz.




		
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