<div dir="ltr">Juerg,<div> </div><div>Thank you for your help. I was able to get the run to work as well.</div><div> </div><div>Jonathan On Thursday, August 16, 2018 at 7:33:42 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi please use the MIXING section in SCF. This input works fine for me with 4x4x4 kpoints. &SCF ADDED_MOS 32 SCF_GUESS ATOMIC EPS_SCF 1.0E-8 MAX_SCF 100 &SMEAR ON ELECTRONIC_TEMPERATURE 1000.0E+0 !Kelvin METHOD FERMI_DIRAC &END SMEAR &MIXING METHOD BROYDEN_MIXING &END &END SCF regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XoXPYC9DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XoXPYC9DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XoXPYC9DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Jonathan Kaufman" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XoXPYC9DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 08/15/2018 09:50PM Subject: [CP2K:10630] Broyden Mixing - K Points and Smear for Surface Energy Calculations Hi Everyone, I am using cp2k 5.1 and I am attempting to run surface energy calculations however I have run into a few issues. The first issue I am having is I am trying to use Broyden mixing and multiple k points. This causes an error "Method not implemented for k-points". Unfortunately it appears this is the case for every mixing method outside of Direct_P mixing. Is there a way to use Broyden mixing with multiple k points or can it only be run with a single gamma point? I attached the input file and output file for this run (the output is hafnia.SE.Broy.Kpoints.out). Although this initial calculation was done on a single unit cell with full periodicity and will converge nicely (see output file hafnia.SE.Broy.out commented out smear and k points sections) I will want to run calculations with smearing because of surface interface. I do not understand why using an effective electronic temperature of 1 K cannot converge for a calculation that with absolutely no smearing converges very quickly. (see output file hafnia.SE.Broy.Smear.out). Thank you, Jonathan Kaufman -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XoXPYC9DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3XoXPYC9DgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. [attachment "attachments.inp.out.Broyden.zip" removed by Jürg Hutter/at/UZH] </blockquote></div></div>