<div>Dear Hongyang,</div><div><br></div><div>Thanks for your response. Appreciate it.<br></div><div><br></div><div>Best,</div><div>Alex<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 22 March 2022 at 19:08:38 UTC-4 ma455...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Alex,<div><br></div><div>Yes, it can. You should set <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#UKS" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html%23UKS&source=gmail&ust=1648114989375000&usg=AFQjCNF89qszvr8XQvD4wGdY5mNSHjaL4Q">UKS</a> to True and set <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html%23MULTIPLICITY&source=gmail&ust=1648114989375000&usg=AFQjCNGnCPu8Aw3ZkyJt9Hl1kOU5HFgjLw">MULTIPLICITY</a> manually. </div><div><br></div><div>Best,</div><div>Hongyang </div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年3月23日星期三 UTC+11 08:11:09<<a href data-email-masked rel="nofollow">alexbro...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Cp2k community,</div><div><br></div><div>I was wondering if CP2K has the functionality to perform <b>spin-polarized</b> calculations for systems with <b>odd number of electrons</b>, similar to the way it is in VASP? <br></div><div><br></div><div>If yes, how do I enable it? which keywords should I include in the input file? Is there any tutorial available for this? <br></div><div><br></div><div>Which things should I keep in mind while dealing with systems having odd number of electrons? <br></div><div><br></div><div>My apologies for multiple questions, but it would be great to get some clarity on this.<br></div><div><br></div><div>Best,</div><div>Alex<br></div></blockquote></div></blockquote></div>

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