<div dir="ltr">Thank you Juerg, I have been able to make the SCF converge. However, during the cell optimization the structure "collapses" to a very weird geometry very far from what expected... I think that having a good relaxed geometry is a must in order to have a reliable MD. Can someone advise me on how to improve my structural optimization? Attached you may find my input file an the positions after optimization. Thank you in advance, Carlo On Thursday, June 12, 2014 8:50:58 AM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi your choice of options in the OT section is not optimal. You have to use a Preconditioner and I would at least in later runs (after a first optimization) use the DIIS Minimizer. The first optimization can often be rather difficult. In order to update the preconditioner, you should use the OUTER_SCF section. An inner loop of 10-20 iterations is reasonable. Your basis/pseudo look OK. greetings 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="fsYvS5kgHAoJ" 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="fsYvS5kgHAoJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="fsYvS5kgHAoJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Carlo Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="fsYvS5kgHAoJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/12/2014 08:56AM Subject: [CP2K:5396] speeding up scf with OT Dear users, I am a real newby with cp2k, I would like to use it to optimize a structure geometry. I have a problem with the scf convergence. I see that the total energy is constantly decreasing during the OT steps, but after 300 steps it is still not converged. Could you reccomend any useful tips to increase the speed, like mixing, etc? What do you think about the basis set + pp I am using? Thank you, Carlo -- 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="fsYvS5kgHAoJ" 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="fsYvS5kgHAoJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" 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 "optimization.inp" removed by Jürg Hutter/at/UZH] </blockquote></div>