[Pw_forum] help on "wrong total_weight"!

[Paolo Giannozzi]

shangy wrote:

>      from frc_blk : error #         1
>      wrong total_weight

> So, what's wrong with it? 

the case you are trying to run is not correctly implemented,
I think. The algorithm transforming D(q) (force contants in
reciprocal space) into D(R) (force constants in real space)
assumes a uniform grid of q and the corresponding grid of R.
In the case of q=0 (i.e. R=0) the logic used inside routine
"wsweight" to assign weights breaks down. I never understood
the logic of that routine so I don't know how to fix it.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy