[Pw_forum] help on "wrong total_weight"!
Stefano de Gironcoli
degironc at sissa.it
Wed Nov 5 10:12:17 CET 2008
what is your system ... i.e. what are your Bravais lattice vectors and
values of nq1,nq2,nq3 in your phonon grid ?
Paolo Giannozzi wrote:
> 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.
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