<div dir="ltr">Dear Juerg Hutter,<div> Thanks for the prompt reply about this promising implementation! Once it will be ready for use if will be very handy!</div><div> </div><div>Best regards, Janos On Monday, August 10, 2015 at 11:29:17 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the implementation is at an early stage: - when it runs through it is not tested - when it stops, it is not implemented Some notable unimplemented features are: - restarts - most density/wavefunction propagations - hybrid functionals - most properties - band structures No performance data is available: I expect it to be very competitive for system with about 100 atoms and many k-points. 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="yrxtbDG8AAAJ" 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="yrxtbDG8AAAJ" 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="yrxtbDG8AAAJ" 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="yrxtbDG8AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">Jano...@googlemail.com</a>" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="yrxtbDG8AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 08/10/2015 10:29AM Subject: Re: [CP2K:6880] k-point in CP2K Dear All, I have seen in version history that a partial implementation of k-point sampling is already done also for DFT in the Trunk. I grepped the source code for k-point, but I have found some "does not yet handle k-points" comments in the code. So I would like to ask if geometry optimization or single-point DFT energy evaluation is already available in CP2K with k-point sampling. I am also interested if it can be combined with libxc for pure functionals.Could you also comment on the efficiency of the implementation? Have you by any chance compared the performance of k-point sampling of CP2K with some other codes like Quantum Espresso? Thanks for the developers for implementing the new features! With every release I have some points less in my wishlist :). Best regards, Janos On Monday, March 2, 2015 at 2:43:45 PM UTC+1, jgh wrote:Hi the k-point implementation in CP2K is only active for a reference method (SCPTB). For all other electronic structure methods, most notably KS-DFT, we hope to get it ready for one of the next releases. best regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: -----To: <a>cp...@googlegroups.com</a> From: Lila Bouëssel Du Bourg Sent by: <a>cp...@googlegroups.com</a> Date: 03/02/2015 02:02PM Subject: [CP2K:6169] k-point in CP2K Hi everyone,To make it short, what is the weight of a k-point ? If we want more than one kpoint, do we just need to repeat "kpoint" with other coordinates ? Are the coordinates in Brillouin zone ? What am I suppose to write after "scheme" ?For exemple, if I have one cell of 5A, 5A and 10A and that I want 2x2x1 kpoints, how do I implement that ?Thanks for helping ! Lila PS: <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FKPOINTS.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHF_XzMyvjbOYd5_f7aNTK3ngyASw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FKPOINTS.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHF_XzMyvjbOYd5_f7aNTK3ngyASw';return true;">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html</a> -- 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>cp2k+...@googlegroups.com</a>. To post to this group, send email to <a>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>. -- 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="yrxtbDG8AAAJ" 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="yrxtbDG8AAAJ" 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></div>