Dear Prof. Dr. Iannuzzi,<div><br /></div><div>Thank you for your quick answer. I have tried as the way you suggested and it is working. </div><div>Thank you again.</div><div><br /></div><div>Best,</div><div>Ismail<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">14 Şubat 2024 Çarşamba tarihinde saat 18:05:34 UTC+1 itibarıyla Marcella Iannuzzi şunları yazdı:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Ismail</div>Please have a look at the manual entries<div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=tr&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html&source=gmail&ust=1708047024908000&usg=AOvVaw3zMi-NHfUSjz_x9ITKAJuD">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html</a></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">For example</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> &XC_</span><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(224,228,9)">FUNCTIO</span><span style="font-variant-ligatures:no-common-ligatures">NAL</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> &GGA_XC_PBE1W</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> &END GGA_XC_PBE1W</span></p> <p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> &END XC_</span><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(224,228,9)">FUNCTIO</span><span style="font-variant-ligatures:no-common-ligatures">NAL</span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 14, 2024 at 5:14:49 PM UTC+1 <a href data-email-masked rel="nofollow">ismaile...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<div><br></div><div>From what I understand that, in previous versions of CP2K, it is possible to add a functional from LIBXC via;</div><div>&XC</div><div> &XC_FUNCTIONAL <br><span style="white-space:pre"> </span>&LIBXC<br><span style="white-space:pre"> </span>FUNCTIONAL ....<br><span style="white-space:pre"> </span>&END LIBXC<br> &END XC_FUNCTIONAL<br></div><div>&XC</div><div><br></div><div>When I try to same method in CP2K 2023.1 and 2024.1, I get "unknown subsection LIBXC of section XC_FUNCTIONAL" error.</div><div>When I check for the version of cp2k via; <br>cp2k.popt -v | grep "libxc"<br> command (in HPC server), I have this output:<br>cp2kflags: omp libint fftw3 libxc parallel scalapack max_contr=4<br> ../tools/toolchain/install/libxc-6.0.0/include -I /../cp2k/cp2k<br> e -fpre-include=/../../../math-vector-fortran.h.<br><br>Which I believe is LIBXC is already installed with CP2K.<br><br>So shortly. how can I make a calculation with a functional from LIBXC?</div><div><br></div><div>Thank you and best regards,</div><div>Ismail Eren </div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f1742856-01c3-4c37-847c-cb78bd87674bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f1742856-01c3-4c37-847c-cb78bd87674bn%40googlegroups.com</a>.<br />