<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Martin Konôpka, <div class=""><br class=""></div><div class="">please set EPS_DEFAULT to at least 1.0E-12 to reach a SCF threshold of 1.0E-7. </div><div class="">Also, reduce the STEPSIZE parameter within the OT section to e.g. 0.1 when using </div><div class="">OT in combination with the DIIS minimizer. A good diagnostics is that whenever </div><div class="">DIIS switches to SD action is needed. Either reduce STEPSIZE, otherwise switch </div><div class="">from DIIS to CG, followed by changing the preconditioned to FULL_ALL and if even </div><div class="">that doesn’t work switch to TD instead of OT. </div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 08.01.2025 um 13:25 schrieb Martin Konôpka <<a href="mailto:konopka2010@gmail.com" class="">konopka2010@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear CPMD experts,</div><div class=""><br class=""></div><div class="">Recently I started to use the UZH-labeled basis sets and pseudopotentials in some of my calculations. In case of a single oxygen atom I found very difficult to achieve SCF convergence compared to the non-UZH basis set and PP. I guess that the basis set is the source of my difficulties rather then the PP. I was doing the singlet-state calculation (which is not the ground state but that should not matter). I attach my input and output files (see especially cp2k.out_UZH) and would be grateful for any advice or notification if I am doing something wrong. Are there some general recommendations regarding the use of the UZH-labeled basis sets and PPs?<br class=""></div><div class=""><br class=""></div><div class="">Best regards</div><div class="">Martin Konôpka.<br class=""></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:3cbc3fdf-c293-4db0-83fa-bdf46795606c"><cp2k.inp_UZH></span><span id="cid:4d3d3ee6-3da4-4cf1-a1d2-8bdc42cd4ec6"><cp2k.out_UZH></span><span id="cid:5395dc2a-b975-492f-ac84-518e48cf1870"><cp2k.out_non-UZH></span><span id="cid:57101f36-c278-46c4-93fa-184a05c67bb7"><cp2k.inp_non-UZH></span></div></blockquote></div><br class=""></div></body></html>
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