[Pw_forum] generating k point weights

[Gabriele Sclauzero]

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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