[Pw_forum] generating k point weights

[Manoj Srivastava]

Dear All, 
 Thank you very much for all the help :)

Regards,
Manoj Srivastava
University of Florida
Gainesville, FL
On Mon, 10 Aug 2009, Gabriele Sclauzero wrote:

> Just one additional note of caution: kpoints.x reduces the number of k-points (and compute 
> weights) according to the symmetry of the bravais lattice only, while the subroutine 
> kpoint_grid in PW/ used by pw.x takes into account the crystal symmetry (which can be 
> lower than the lattice symmetry if you have more than one atom per cell or non-collinear 
> magnetism)
> 
> HTH
> 
> GS
> 
> Manoj Srivastava wrote:
> > Dear Lorenzo, 
> >  Thanks a lot. I will look into the code. In the mean time I found a paper
> > which talks about generation of special k points and evaluation of their
> > weight. Its by Chadi & Cohen, Phys. Rev. B, 8,5747-5753 (1973). They have
> > some examples in it too.
> > 
> > Regards, 
> > Manoj Srivastava
> > University of Florida, 
> > Gainesville, FL
> > 
> >  On Mon, 3 Aug 2009, Lorenzo Paulatto wrote:
> > 
> >> In data 31 luglio 2009 alle ore 16:25:39, Manoj Srivastava  
> >> <manoj at phys.ufl.edu> ha scritto:
> >>
> >>> Dear All,
> >>>  I was wondering if someone can tell me, how to generate k point weights
> >>> in the BZ. Reference of a paper would be great!
> >> Dear Manoj,
> >> you can find the algorithm tha tgenerates points and weights in  
> >> pwtools/kpoints.f
> >> The obvious reference is the original article from Monkhorst and Pack:  
> >> Phys. Rev. B 13, 5188 - 5192 (1976), although I don't know if they give an  
> >> explicit formulation for the weights there (weights depend on how many  
> >> symmetry-equivalent copies of a point are present in the set, not on the  
> >> generation algorithm).
> >>
> >> cheers
> >>
> >>
> >> -- 
> >> Lorenzo Paulatto
> >> SISSA  &  DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> skype: paulatz
> >> www:   http://people.sissa.it/~paulatto/
> >>
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> > 
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> 
> -- 
> 
> 
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> | Gabriele Sclauzero, PhD Student                  |
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