<div dir="ltr">Dear Dr. Hutter and Mathias, As an update to the previous posts on this thread. I linked the libxc 2.1.0 library to the CP2K-2.5.1 code to try out some of the most recent Minnesota functionals. In the few calculations that I have run so far, everything seems to be working fine. I need to run more tests for validation. As Dr. Hutter mentioned, one needs to make additions to the xc_libxc.F file contained in the src directory in order to use the newest functionals available in the 2.1.0 version of libxc. As one example, I am using the N12-SX Minnesota functional. I added the following two lines at the end of the xc_libxc.F file before re-compiling. IF (TRIM(func_name) == 'XC_GGA_X_N12_SX') get_func_id = 241 ! N12-SX functional of Minnesota IF (TRIM(func_name) == 'XC_GGA_C_N12_SX') get_func_id = 242 ! N12-SX functional of Minnesota Hopefully I did this correctly. Mathias- if you have tested the libxc 2.1.0 library with CP2K I would be interested if everything has worked out well for your tests. Best regards, Marco On Friday, June 6, 2014 6:35:47 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 no warranty on the following comment. (try and test!) You can use the libxc 2.2.0 library with any version of CP2K version 2.4 or later. Just link the standard library, you don't (yet) need the new F90 interface. It might be that the new functionals (implemented after 2.0.1) are not accessible. If you want to use a new functional you need to do some small changes to the file xc_libxc.F 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="A-DSKyJf6twJ" 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="A-DSKyJf6twJ" 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="A-DSKyJf6twJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Mathias Schumacher Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="A-DSKyJf6twJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/06/2014 11:53AM Subject: [CP2K:5373] Re: cp2k and libxc Update: Recently, I got a reply from the libxc developers group where they tell me that the test suite included in libxc 2.0.1 is "known to be unreliable". They also say that the more recent versions are backward compatible, but in particular for libxc 2.2.0 they have moved the Fortran interface to another directory. According to these "news", is there any problem using e.g. libxc version 2.1 with cp2k or do I still have to use version 2.0.1 as stated on the compilation tutorial web page? -- 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="A-DSKyJf6twJ" 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="A-DSKyJf6twJ" 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" 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" 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>