<div dir="ltr">Hi, I change my mixing parameter, but can't overcome the problem. anyone has the similar problem? 在 2015年4月28日星期二 UTC+8上午12:31:35，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi from the very basic information you provide, I would guess you should use a smaller mixing parameter (see manual). 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="_ur8T36Q-TYJ" 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="_ur8T36Q-TYJ" rel="nofollow" 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="_ur8T36Q-TYJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="_ur8T36Q-TYJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jumi...@gmail.com</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="_ur8T36Q-TYJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 04/27/2015 05:31PM Subject: [CP2K:6412] fail for standard DIAGONALIZATION Dear cp2k developer and users, In my energy calculation, the energies in the scf are weir. If use OT, the convergence is well.Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 23.2 13.19111688 -3022.5226903614 -3.02E+03 2 P_Mix/Diag. 0.40E+00 28.8 46.14002791 -1638.7158785969 1.38E+03 3 P_Mix/Diag. 0.40E+00 29.1 46.14468619 1052.0156394404 2.69E+03 4 P_Mix/Diag. 0.40E+00 29.4 45.23412742 3228.6566938280 2.18E+03 5 P_Mix/Diag. 0.40E+00 31.5 47.30945751 5045.1089223521 1.82E+03 6 P_Mix/Diag. 0.40E+00 31.2 24.96086417 398.7786249379 -4.65E+03 -- 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="_ur8T36Q-TYJ" 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="_ur8T36Q-TYJ" rel="nofollow" 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" rel="nofollow" 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" 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>. </blockquote></div>