<div dir="ltr"><div dir="ltr"><div>Hi Ole,</div><div><br></div><div>Thanks. There was perhaps a misunderstanding with the magnetisation. I had actually been trying to calculate an isolated Au atom without any valence SO interaction and in a state that would be a common eigenstate of the S^2 and S_z operators (and I opted for the lowest possible spin multiplicity).</div><div><br></div><div>Now I tried the MAGNETIZATION keyword as you suggested and used the value of 1 for it. The program started to run but then crashed saying "[sirius::Band::initialize_subspace] error in diagonalziation".</div><div><br></div><div>Of course, I understand that there are features not implemented or not debugged yet, especially concerning SIRIUS support. Anyway, I consider CP2K an amazing electronic-structure package.</div><div><br></div><div>Cheers,</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">pi 12. 11. 2021 o 14:51 Ole Schütt <<a href="mailto:ole.schuett@cp2k.org">ole.schuett@cp2k.org</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Martin,<div><br></div><div>running a magnetic calculation for gold might not actually work because it's paramagnetic. Furthermore, the starting direction for magnetization on each atom can not yet be set in the input. However, you can try setting the <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#MAGNETIZATION" target="_blank">MAGNETIZATION</a> keyword in the CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND section.</div><div><br></div><div>Cheers,</div><div>Ole</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, November 11, 2021 at 11:30:56 AM UTC+1 <a href="mailto:konop...@gmail.com" target="_blank">konop...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear CP2K community,</div><div><br></div><div>I would like to use SIRIUS library as a backend for CP2K to do spin-polarised calculations. As I am new to SIRIUS, I first took single Au atom (which has an odd number of electrons so it should exhibit some magnetic moment). I would like to force a doublet state. Instead, I am getting zero magnetic moment. Am I forgetting to set something in my cp2k.inp file? I attach my CP2K input and output files as well as stdout produced by SIRIUS.</div><div><br></div><div>My more general question is if there is sufficient support in CP2K to
access the needed SIRIUS functionality.</div><div><br></div><div>Thanks for any your advice.<br></div><div>Sincerely</div><div>Martin Konôpka.</div><div><br></div><div>---------------------------------------------------------------------------------------------------------<br>Mgr. Martin Konôpka, PhD. <a href="http://kf.elf.stuba.sk/~konopka" rel="nofollow" target="_blank">http://kf.elf.stuba.sk/~konopka</a><br>Department of Physics tel: +421-2-60291 118<br>Institute of Nuclear and Physical Engineering<br>Faculty of Electrical Engineering and Information Technology<br>Slovak University of Technology in Bratislava<br>Ilkovičova 3, 812 19 Bratislava, Slovakia<br>---------------------------------------------------------------------------------------------------------<br><br></div></blockquote></div>
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