[Pw_forum] help on "wrong total_weight"!
Paolo Giannozzi
giannozz at democritos.it
Wed Nov 5 10:03:16 CET 2008
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
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