<div dir="ltr"><div>In DFTB+ to perform spin polarized SCC-DFTB it's not available to all elements. See sec 2.4.2 and Appendix D here https://www.dftb-plus.info/fileadmin/DFTB-Plus/public/dftb/current/manual.pdf</div>It seems that to perform spin polarized in CP2K the only thing one needs to do is to add the UKS to DFT, is that correct?<div><br></div><div><br>On Tuesday, December 13, 2016 at 2:35:42 AM UTC-8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Yes
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<br>From: Luiz Fernando Lopes Oliveira
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<br>Date: 12/13/2016 02:20AM
<br>Subject: [CP2K:8478] Spin polarized DFTB
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<br>I was wondering if spin-polarized DFTB calculations can be done with CP2K.
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