<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Hi</div><div> </div><div>You need the trunk version from the SVN repository. K points are that new.</div><div> </div><div>Juerg <div> </div></div><div> On Sep 6, 2015, at 2:55 PM, Declan Scullion <<a href="mailto:dec...@hotmail.co.uk">dec...@hotmail.co.uk</a>> wrote: </div><blockquote type="cite"><div><div dir="ltr">Hi Jeurg, Thank you for your quick reply. I can't seem to find the directory tests/QS/regtest-kp-1 in the latest CP2K version available for download (2.6.1). Would you be able to perhaps send me a copy or point me in the direction where I could find one? Regards, Declan On Friday, 4 September 2015 17:53:43 UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi there is currently only a limited number of features available with k-points. This not available features include especially many options on wave function propagation and restarts. The error message you see is a general safeguard to trap all unimplemented features. You can see working examples in the tests/QS/regtest-kp-1 directory. I suggest to start with one of those and adapt to your system step by step. This way you can see if and what option is not implemented. 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="uP6smAjjBwAJ" 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="uP6smAjjBwAJ" 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="uP6smAjjBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Declan Scullion Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="uP6smAjjBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 09/04/2015 03:19PM Subject: [CP2K:6948] KPoint Implmentation in CP2K Dear All, Forgive me for any mistakes I may include in this post as I am new to posting on this CP2K forum. I've noticed there has been a partial implementation of KPOINTS on cp2k version 2.6 onwards. I have tried implementing this and have run into several problems. I have been able to solve most of these problems however the latest problem I have not been so fortunate. I receive an error stating: ************************************************************************* *** 16:12:09 ERRORL2 in kpoint_transitional processor 0 :: err=-1000 *** *** UNIMPLEMENTED, Method not implemented for k-points *** ************************************************************************* This is received during the routine calling stack: ===== Routine Calling Stack ===== 6 qs_rho_update_rho 5 scf_env_initial_rho_setup 4 init_scf_run 3 qs_energies_scf 2 qs_forces 1 CP2K I think I have narrowed the problem down to the source (src) file kpoint_transistional.F on line 50 however I don't fully understand the syntax here and the file is not commented. I also attach a copy of my input file in the hopes of solving this problem. Any help would be greatly appreciated. Thanks, Declan -- 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="uP6smAjjBwAJ" 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="uP6smAjjBwAJ" 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>. [attachment "declan.inp" removed by Jürg Hutter/at/UZH] </blockquote></div> -- 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="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. 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