[Pw_forum] contents of Pw_forum digest

[Gabriele Sclauzero]

Shyam Khambholja wrote:
> Hi, friends,
>  
>                  I am a new user of pwscf.  I am trying to generate 
> k-points using kpoints.x. can you tell me the significance of
>  
>                 mesh : n1 n2 n3  and
>  
>                 mesh : k1 k2 k3 [ 0 no shift, 1 shifted ]
n1,n2,n3 are the size of the regular k-point grid in each direction, while k1,k2,k3 tells 
the code if the grid as to be shifted from the origin in the corresponding direction.

It has the same significance that it has for the pwscf input keyword (please look in 
Doc/INPUT_PW.txt). Is has been discussed many times in the forum, so you can find plenty 
of discussions in the archives. For instance:
http://www.democritos.it/pipermail/pw_forum/2006-May/004299.html
but there are many other similar topics for sure.

If you still don't understand what these number mean, please have a look at the first 
lecture of Prof. Narasimhan from the 2009 QE summer school:
http://media.quantum-espresso.org/santa_barbara_2009_07/index.php


HTH

GS


>  
>                Thanks
> 
> 
> -- 
> Shyam G Khambholja
> Reseach student,
> Depratment of Physics,
> Sardar Patel University
> 
> 
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