<div dir="ltr"><span id="result_box" class="" lang="en"><span class="hps">Dear.</span> <span class="hps">I'm new</span> <span class="hps">user</span> <span class="hps">cp2k</span><span>, I</span> <span class="hps">need</span> <span class="hps">to simulate</span> <span class="hps">vibrational spectra</span> <span class="hps">of</span> <span class="hps">molecular dynamics</span> <span class="hps">and used</span> <span class="hps">the tutorials</span> <span class="hps">working with</span> <span class="hps">TRAVIS</span> <span class="hps">program.</span> <span class="hps">Unfortunately</span> <span class="hps">already</span> <span class="hps">I made several</span> <span class="hps alt-edited">efforts</span> <span class="hps">according to</span> <span class="hps">several</span> <span class="hps">posts made</span><span>,</span> <span class="hps">but I can not</span> <span class="hps">simulate</span> <span class="hps">a simple</span> <span class="hps">spectrum of</span> <span class="hps">a water molecule</span><span>.</span> <span class="hps">Could anyone help me</span> <span class="hps">to see if</span> <span class="hps">there is something</span> <span class="hps">to do in the</span> <span class="hps">input</span> <span class="hps">to improve the outcome</span><span>.</span> <span class="hps">What</span> <span class="hps">I observe</span> <span class="hps">is a</span> <span class="hps">molecule</span> <span class="hps">finds</span> <span class="hps">rotation</span> <span class="hps">around</span> <span class="hps">its own axis.</span> <span class="hps">I am sending</span> <span class="hps">attached</span> <span class="hps">files and</span> <span class="hps">graphs obtained</span><span>.</span><br><br> <span class="hps">Thank you for your help.</span><br><br> <span class="hps">glaucio</span></span></div>