[Pw_forum] K points in scf calculation

[Axel Kohlmeyer]

On Thu, 2009-05-21 at 19:21 +0100, Dimpy Sharma wrote:
> 
> Hi all,
> 
> I am doing some scf calculations in quantum espresso, actually what I
> want to know is about k-points . I mean when we are doing calculations
> for a crystal, can we use k point crystal instead of k point
> automatic? As from the manual of Quantum espresso, what I found is

yes. why not?

>  that k point crystal reads the 
> k points in crystal coordinates, i.e in relative coordiantes of the
> reciprocal lattice lattice vectors while k point automatic generates
> list of k points. I could not follow this difference properly, can
> anyone please help me .

the main difference is that with "automatic" you specify 
what kind of grid you want and QE will create the grid points 
for you, whereas with all other ways you have to specify the 
k-points explicitly.

cheers,
    axel.

> 
> Thanks
> 
> Dimpy
> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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