[Pw_forum] about kpoints.x

Katalin Gaal-Nagy katalin.gaal-nagy at physik.uni-regensburg.de
Thu Feb 2 09:42:43 CET 2006


>> 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.

Now it is clear for me. The fact, that the sum of the weights is giving 
some number (e.g. 2) is just by chance and there is no deep meaning 
behind. It could have even been 42.

Grazie!

Katalin



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