<div dir="ltr">Hi Geng,<div><br></div><div>Both are correct. CP2K passes the functional name directly to the Libxc library. They possibly remove "XC_". Due to the change log, I assume that the prefix has been actively used in former versions and is still kept for reasons of backwards compatibility.</div><div><br></div><div>Best regards.</div><div><br></div><div>Frederick<br><br>Am Dienstag, 23. April 2019 23:19:58 UTC+2 schrieb Geng Sun:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hello everyone,</div><div><br></div><div>I wonder how to specify the functional name in  <big><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGrhwIJKdGMVLw8iPdrQ9hT1Z19YA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGrhwIJKdGMVLw8iPdrQ9hT1Z19YA';return true;">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFdqHEl7xBNCg6c3lgy-XnHWqhDng';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFdqHEl7xBNCg6c3lgy-XnHWqhDng';return true;">ATOM</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYP4Nk1xXILv6xp9s5ASM7YK8zLA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYP4Nk1xXILv6xp9s5ASM7YK8zLA';return true;">METHOD</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEEw5-d8Gxu8thQaxAogpS86aXjMg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEEw5-d8Gxu8thQaxAogpS86aXjMg';return true;">XC</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FXC_FUNCTIONAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNe_d8KbZOayWiKAXhetsal0jzTA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FXC_FUNCTIONAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNe_d8KbZOayWiKAXhetsal0jzTA';return true;">XC_FUNCTIONAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LIBXC.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FXC_FUNCTIONAL%2FLIBXC.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEYSwvdh99-_V2nfq-roWrek7hv3w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FXC_FUNCTIONAL%2FLIBXC.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEYSwvdh99-_V2nfq-roWrek7hv3w';return true;">LIBXC</a><br></big></div><div><br></div><div>I found that in all the examples under the regest test, the functional names startswith an extra "XC_" compared with the functional name from the libxc website. Is this required?</div><div>I removed the prefix "XC_" and the CP2K also runs, but I don't know which is the right way to do it. <br></div><div><br></div><div>Thanks in advance.<br></div><div><br></div><div>Geng<br></div></div></blockquote></div></div>