[Pw_forum] about kpoints.x

[Aritz Leonardo]

I understand that the explicit value of the weight is not important.
What really matters is the proportion of each point.

This is why I tried to compare the same grid obtained from an scf
calculation and from the program kpoints.x

The thing is that the obtained kpoints are different so there is no way
to compare weights. I use kpoints.x to create grids for phonon
calculations and I just wanted to assure that kpoints were correctly
chosen using kpoints.x (and specially its weights)

thank you again


El mié, 01-02-2006 a las 19:56 +0100, Paolo Giannozzi escribió:
> On Wednesday 01 February 2006 12:06, Katalin Gaal-Nagy wrote:
> 
> > The k-points are also used for phonons. In the past I assumed that I have
> > to normalize the phonon DOS with respect to the sum of the weights. Is
> > there anything similar for the phonons like in electronic calculation the
> > renormalization with respect to the correct number of electrons, which I
> > also should take into account?
> 
> I am not sure I understand your question. My statement that "the code 
> will renormalize weights to yield the correct number of electrons" was
> actually misleading. The "weights" that are given as input data 
> depend only on the symmetry: they are the number of k-points in 
> the star of each k-point in the irreducible Brillouin Zone. Since
> however the code internally calculates \sum_k w_k and renormalises 
> it to 1, it is sufficient that they are proportional to this quantity.
> 
> Paolo