<div dir="ltr">Thank you very much! The protocol you proposed is a very smart compromise between efficiency and robustness. Daniele Il giorno mercoledì 19 settembre 2018 15:49:44 UTC+2, jgh ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi yes, these high spin state systems can be tricky to converge. Your system did rather smoothly converge for me with the following protocol: - optimize with CG and OUTER_SCF every 10 steps until eps_scf 1.e-4. - restart optimization with DIIS until eps_scf 1.e-7 (is rather slow at the end) final energy: -1170.0452882317 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="cofYhVhYCgAJ" 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="cofYhVhYCgAJ" 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="cofYhVhYCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Daniele Ongari" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="cofYhVhYCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 09/19/2018 12:50PM Subject: [CP2K:10750] Problem in the preconditioner when using UKS Dear CP2K developers, I want to report a serious problem with the preconditioner when computing the energy of Fe-MOF-74 with UKS settings. Long story short the energy goes down, it is close to convergence but then, after recomputing the preconditioner in the outer step it starts to diverge: see the image. Now, I attached the input and the output, but I already tried very different settings: -smearing -diagonalization without smearing -different BS -UKS false (converged, but to a higher energy, forcing the closed shell) - starting magnetization on metals - CG minimizer - lower multiplicity - 2x and 3x replicated unit cell in the shortest dimension - lowering ENERGY_GAP to 0.001 These calculation ALL failed (I made 16 attempts in total, changing settings!). And at the end the only one working (the 17th attempt, ironically the unlucky number for Italians!) was to use CG minimizer with no outer SCF, hence not recomputing the preconditioner. It converged after ~600 inner steps, to: HOMO - LUMO gap [eV] : 1.917671 HOMO - LUMO gap [eV] : 0.235602 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1170.045288008604075 Please let me know what was the problem, if it is a known issue of the preconditioner and how to circumvent it: for the moment I'm using no outer steps to have a robust convergence, but I know that this may cause the convergence to a local miniimum! Thanks a lot! Daniele PhD candidate, LSMO, EPFL Sion -- 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="cofYhVhYCgAJ" 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="cofYhVhYCgAJ" 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 "energy.inp" removed by Jürg Hutter/at/UZH] [attachment "energy.out" removed by Jürg Hutter/at/UZH] [attachment "Fe-MOF-74_h111.subsys" removed by Jürg Hutter/at/UZH] </blockquote></div>