<div dir="ltr"><div>See libXC changelog, https://gitlab.com/libxc/libxc/wikis/Libxc-changes</div><div><br></div><div>SCAN correlation functional did not appear until version 4.0.0 (only a couple months back). The devs of libXC also made extensive modifications to the code relative to version 3.0.0. These changes prevent CP2K from natively compiling against the newest versions.</div><div><br></div><div><br></div><div>-Travis</div><div><br><br>On Monday, November 13, 2017 at 5:35:13 AM UTC-5, 蒋宁 wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="zoom:1">Dear Prof Hutter:<div style="clear:both"></div></div><div style="zoom:1"><br></div><div style="zoom:1">Thanks for you answer, however, I found there are some error for SCAN funcational in CP2K 5.1 . When I use the key word "FUNCTIONAL MGGA_X_SCAN MGGA_C_SCAN" in INPUTFILE , I CAN NOT get a normal result, but "FUNCTIONAL MGGA_X_SCAN MGGA_C_TPSS" is OK, can you help me to deal with it ? thanks </div><div style="zoom:1">The test input and output was attached, Please check it.</div><div style="zoom:1"><br></div><div></div><br><pre><br>At 2017-11-13 18:00:38, <a href="javascript:" target="_blank" gdf-obfuscated-mailto="beNPyosnAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> wrote: >Hi > >the SCAN functional is available through the libxc interface >with version 3.0.0 (libxc version) and CP2K version 4.1 or later. > >regards > >Juerg Hutter >-----------------------------<wbr>------------------------------<wbr>--- >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="beNPyosnAQAJ" 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 >-----------------------------<wbr>------------------------------<wbr>---- > >-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="beNPyosnAQAJ" rel="nofollow" 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="beNPyosnAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="beNPyosnAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> >From: 蒋宁 >Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="beNPyosnAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> >Date: 11/13/2017 01:16AM >Subject: [CP2K:9668] SCAN FUNCTIONALS > >Dear ALLDo anyone know how to use the scan functional in CP2K ? thanks > > > > > > > > > > > >-- > >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="beNPyosnAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. > >To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="beNPyosnAQAJ" 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/<wbr>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/<wbr>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="beNPyosnAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. >To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="beNPyosnAQAJ" 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/<wbr>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/<wbr>optout</a>. </pre></div><br><br><span title="neteasefooter"><p> </p></span></blockquote></div></div>