[Pw_forum] about kpoints.x

[Paolo Giannozzi]

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
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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