<div>Dear Josip (?),</div><div><br></div><div>In your input file, you are asking CP2K for a shortcut (see here: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html#SECTION_PARAMETERS).</div><div><br></div><div>What you actually need is the following:</div><div><br></div><div>&XC_FUNCTIONAL</div><div>  &GGA_X_PBE_R</div><div>  &END GGA_X_PBE_R<br></div><div>&END XC_FUNCTIONAL</div><div><br></div><div>The LibXC functional IDs do not have a shortcut but have their own subsections in the XC_FUNCTIONAL section.</div><div><br></div><div>HTH</div><div><br></div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">josip7...@gmail.com schrieb am Montag, 11. April 2022 um 14:25:08 UTC+2:<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 community,</div><div><br></div><div>my intention is to use revised PBE functional. </div><div>Unfortunately, it seems cp2k is not recognizing its (GGA_X_PBE_R) keyword.</div><div> Please feel free to give me any suggestions on how to fix this.<br>I am using cp2k9.1 version and I am attaching my input file.</div><div>error message:</div>*******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                invalid value for enumeration:GGA_X_PBE_R             *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                     input/input_enumeration_types.F:218 *<br> *******************************************************************************<br></blockquote></div>

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