<div dir="ltr">Hi Juerg, thanks a lot! Best regards, Martin Am Donnerstag, 23. August 2018 10:01:54 UTC+2 schrieb jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi yes, this is an issue that hasn't been looked into since the early implementation of k-points. There is no deep reason why one couldn't use other scheme, but it needs some additional programming. I put it on the todo list. 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="KjfSdk06EAAJ" 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="KjfSdk06EAAJ" 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="KjfSdk06EAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "M. Brehm" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="KjfSdk06EAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 08/22/2018 01:41PM Subject: [CP2K:10666] K-Points and Extrapolation Dear community, since a few years, CP2k supports K points in DFT calculations, which is a very useful feature. All of the REGTESTs which invlove K points use "EXTRAPOLATION USE_GUESS". For single-point calculations, this is not a problem. However, for geometry optimizations or molecular dynamics runs, this means that the initial guess is performed in every geometry step, and the previous optimized wave function is not at all considered. In very simple test cases, it is easy to reach SCF convergence from the initial guess. However, in realistic solid state systems (such as semiconductors), it can be very hard to converge a wave function from the initial guess. This can involve hundreds of SCF cycles, and can even require manual switching of the level of theory (e.g., pre-converge the wave function with PBE, then use this as a starting point for PBE0). If the initial guess is performed in every geometry step, such systems often cannot be treated at all... I had a short look in the source code, and saw that two other EXTRAPOLATION methods are allowed in combination with K points, namely "LINEAR_P" and "USE_PREV_RHO_R". However, with the first one, I obtain a SEGFAULT every time in geometry optimization, and with the second one, the SCF convergence is even worse than with using the initial guess. So here are my two questions: (*) Are these two extrapolation methods supposed to work with K points? Maybe I am just doing something wrong, or there is a small bug which could be fixed. (*) If not: Would it be possible to implement a method to just use the last converged wave function for new geometry steps? No sophisticated extrapolation scheme is required. It would be a huge gain if it would be possible to simply copy the last converged wave function. From my (very limited) understanding of the K point implementation in CP2k, this should not be too hard to implement... Thank you in advance and with best regards, Martin -- 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="KjfSdk06EAAJ" 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="KjfSdk06EAAJ" 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>