<div dir="ltr">Hi,<br><br>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.<br><br>Flo<br><br>On Sunday, April 20, 2014 7:45:00 PM UTC+2, celio angel wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><span lang="en"><span><span lang="en"><span>hi</span><span>,</span> <span>I have a question</span> <span>concernat</span> <span>how I can</span> <span>perform</span> <span>X-ray diffraction</span> <span>in the</span> <span>input</span> <span>file</span><span>.</span> <span>greeting<br></span></span></span><span></span></span></div></blockquote></div>