<div dir="ltr">Thanks! On Friday, October 27, 2017 at 4:32:51 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 SCF_GUESS (RESTART/ATOMIC) is just for the very first guess, meaning the first SCF iteration in the first step of a MD. For initial guesses within one calculation (one MD step to the next) you have to use FORCE_EVAL / DFT / QS / EXTRAPOLATION xxxxx In any case, if the final result depends on any of these choices, you have another problem, e.g. your convergence criteria is not strict enough, or one calculation did not converge within the given number of steps etc. regards Juerg Hutter -------------------------------------------------------------- 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="Hxq6JpwBCAAJ" 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="Hxq6JpwBCAAJ" 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="Hxq6JpwBCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Xiaoming Wang Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Hxq6JpwBCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 10/26/2017 05:28AM Subject: [CP2K:9590] SCF_GUESS Dear all, For BAND, OPT or MD calculations, one usually sets SCF_GUESS to RESTART, which will use the WFN of the previous step as a initial guess. This will usually accelerate the convergence of the SCF loops. However, The result is different from that with SCF_GUESS sed to ATOMIC. I am confused why the final results depend on the initial guess of the wfn. Best,Xiaoming -- 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="Hxq6JpwBCAAJ" 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="Hxq6JpwBCAAJ" 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>. </blockquote></div>