<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Can, <div class=""><br class=""></div><div class="">if not all vibrational modes are necessary, e.g. for the substrate, the best </div><div class="">way to save computational time is to use the MODE_SELECTIVE option. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 05.06.2020 um 09:35 schrieb Chn <<a href="mailto:chen...@gmail.com" class="">chen...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear experts in CP2K,<div class=""><br class=""><div class="">I am a beginner of CP2K package and I am really thankful if my naive question can be explained.<br class=""></div><div class="">The model is PdCd (111) with small molecule adsorbed on it. When performing a GEO_OPT calculation, I added the keyword "UKS" for spin-polarized calculation in the section "DFT", due to the transition metals that are Pd and Cd atoms in the system according to the tutorials online. However it requires me about three times higher times for the calculation. For the vibrational analysis of the adsorbed molecule, a very tight threshold is needed for "EPS_SCF" to get accurate low frequencies, it will take me too much time. I do not know weather the keyword "UKS" is still necessary here.</div><div class="">Many thanks in advance!</div><div class=""><br class=""></div><div class=""><div class="">Regards,</div><div class="">chn</div></div></div></div><div class=""><br class="webkit-block-placeholder"></div>
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