<div dir="ltr"><div><div><div><div><div>Dear both,<br></div>Thanks for your sending the links. From what I read in them, I could create a new type of Fe KIND (named e.g. Fee) by copying the basis sets and the potentials that I used in the files BASIS_SET AND POTENTIALS and then assigning the iron mass with the keyword MASS. The next step would be to assign a quintet spin configuration for each 'Fee' atom with the keywords<br><br></div></div> <div><div>&FORCE_EVAL <br> &SUBSYS <br> &KIND <br> &BS <br> &ALPHA<br> L 4 <br></div> N 4<br> &END <br> &END <br> &END <br> &END <br></div>&END<br><br></div>Do these procedure and keywords look right?<br><br></div>Thanks,<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">- Fernan<br></div></div></div> <br><div class="gmail_quote">On Mon, Apr 30, 2018 at 6:57 PM, Rizwan Nabi <span dir="ltr"><<a href="mailto:rizwan...@gmail.com" target="_blank">rizwan...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">You may use Bs section</div><br><div class="gmail_quote"><span class=""><div dir="ltr">On Mon, 30 Apr 2018, 22:24 Matt W, <<a href="mailto:mattwa...@gmail.com" target="_blank">mattwa...@gmail.com</a>> wrote:<br></div></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><div dir="ltr">You may want to look at this very recent thread<div><br></div><div><a href="https://groups.google.com/d/msg/cp2k/ugkJLz4PSSI/YW9NGPx9BAAJ" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>msg/cp2k/ugkJLz4PSSI/<wbr>YW9NGPx9BAAJ</a><br><br>On Monday, April 30, 2018 at 5:49:49 PM UTC+1, Fernan Saiz wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi all,<br>I would like to run spin polarised calculations with a system made of MOF-74 and a FeO group. In particular, I am interested in studying the triplet and quintet spin configurations of the Fe atom. However, it is not clear to me that if I use the keyword MULTIPLICITY 5 to run a quintet calculation (see attached input files), CP2k would automatically assign this spin to the Fe atom. This situation is specially problematic as I have to use a supercell 1x1x2 configuration with at least 36 Fe atoms. Therefore, I would like to ask if CP2k allows to manually set the spin of one atom or orbital.<br><br>Best regards,<br> - Fernan Saiz, PhD<br> Department of Chemistry<br> Imperial College London<br></div></blockquote></div></div> <p></p> -- <br></span> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" rel="noreferrer" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<span class=""><br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" rel="noreferrer" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </span></blockquote></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/XAXgr593ckI/unsubscribe" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/XAXgr593ckI/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div>