<div>Dear Ismail</div>Please have a look at the manual entries<div>https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html</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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-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 ismaile...@gmail.com 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> <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/2f1ea2d5-a2d6-4f13-a690-b15cd3768ff0n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2f1ea2d5-a2d6-4f13-a690-b15cd3768ff0n%40googlegroups.com</a>.<br />