<div dir="ltr">Dear roben nano,<br><br>the references given in the manual (e.g. <a href="http://manual.cp2k.org/trunk/references.html#reference_44">http://manual.cp2k.org/trunk/references.html#reference_44</a>) 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).<br><br>Matthias<br><br>On Wednesday, May 28, 2014 10:15:19 PM UTC+2, roben nano 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>I read this</span> <span>sentence</span> <span>many times</span> <span>"Calculate</span> <span>and print</span> <span>the</span> <span>coherent</span> <span>X</span><span>-ray</span> <span>diffraction</span> <span>spectrum"</span> <span>of</span> <span>"</span><span>XRAY_DIFFRACTION_SPECTRUM</span><span>" section</span><span>, and I have</span> <span>not yet understood</span> <span>what</span> <span>it means</span><span>,</span> <span>someone please</span> <span>detail</span> <span>the role of</span> <span>this</span> <span>section</span><span>.</span> <br><span>thank you</span> <span>my</span> <span>dear</span> <span>users</span></span></div></blockquote></div>