help, interplanar distance using "XRAY_DIFFRACTION_SPECTRUM"

Matthias Krack matthia... at
Thu May 29 07:37:22 UTC 2014

Dear roben nano,

the references given in the manual (e.g. describe what is 
implemented. You may also find an example input in 
cp2k/tests/regtest-all-electron/ called H2O-xrd.inp (as usual with sloppy 
settings which have to be tightened).


On Wednesday, May 28, 2014 10:15:19 PM UTC+2, roben nano wrote:
> I read this sentence many times "Calculate and print the coherent X-ray 
> diffraction spectrum" of "XRAY_DIFFRACTION_SPECTRUM" section, and I have not 
> yet understood what it means, someone please detail the role of this 
> section. 
> thank you my dear users
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