<div dir="ltr">Hi Tiziano, I'm interested in this topic because I have problem to make materials (MOFs) with Fe converge and I want to start to the bulk Fe as a test case. I wonder how your suggestion is supposed to work (I'm using CP2K-5.1 too). 1) Without specifying the system MULTIPLICITY this is by default 0 (which is treated as 1 in CP2K) that means that no broken symmetry is occurring: spin1 and spin2 will be rescaled and basically the effect of specifying the MAGNETIZATION is null 2) If considering that the system has 16 Fe atoms, one used 1+16*2.3= 37.8 as MULTIPLICITY (assuming ferromagnetic configuration), CP2K aborts with the error "An integer type object was expected". So, how can someone specify a MAGNETIZATION that doesn't sum up into an integer total magnetization? The problem I see is another, that I'm not able to make the calculation converge with MAGNETIZATION 2 and MULTIPICITY 1+16*2=33 (so no problems with non-integer numbers), but this is a problem to solve in the &MIXING section, right? Do you have any working settings for make the bulk Fe converge? I think you managed to do so for the Delta-test of Stefaan Cottenier. Thank you very much for your help Daniele Il giorno giovedì 26 aprile 2018 17:35:33 UTC+2, Tiziano Müller ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Unmesh Am 25.04.2018 um 12:18 schrieb Unmesh Mondal: > I am new to cp2k and wish to do a spin polarised calculation of bulk > Iron (Fe : 16 atoms, gamma point). Switching on UKS (spin unrestricted > Kohn Sham) ensures the spin polarised part and the MULTIPLICITY " " > ensures the initial spin state of the whole system. Are you sure? Check your output right below "Guess for atomic kind: Fe". This should tell you the used initial spin state. With CP2K 5.1 and later you can use the MAGNETIZATION keyword for the KIND section (with a value of 2.3 for iron) to get a proper initial state, see <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html" rel="nofollow" target="_blank">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html</a> If you are using an older version (<5.1) use the Broken Symmetry section instead to achieve the same thing: <a href="https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html" rel="nofollow" target="_blank">https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html</a> Best regards, Tiziano -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank">www.chem.uzh.ch</a> <a rel="nofollow">tiz...@chem.uzh.ch</a> </blockquote></div>