question about X-ray diffraction

Florian Schiffmann flosch... at gmail.com
Sun Apr 20 21:07:46 CEST 2014


Hi,

grep for XRAY_DIFFRACTION_SPECTRUM in cp2k/tests/QS. This should give an 
idea of what to do. Be careful as the regression tests are tuned for speed 
and not for accuracy.

Flo

On Sunday, April 20, 2014 7:45:00 PM UTC+2, celio angel wrote:
>
> hi, I have a question concernat how I can perform X-ray diffraction in the 
> input file. greeting
>
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