<div dir="ltr">Dear Geng,<div> </div><div>What version of CP2K are you running? For cell parameters, the .cif file format is only a possible option in the development version (7.0). Version 6.1 and older do not support .cif files in the &CELL section. The atomic coordinates should be fine, though, as .cif is accepted there.</div><div> </div><div>Yours sincerely,</div><div>Patrick Gono</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019 at 2:04 AM Geng Sun <<a href="mailto:sungen...@gmail.com">sungen...@gmail.com</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear CP2K users,</div><div> </div><div>I would like to use CP2K to read cif file for the simulation cell and coordinates,</div><div>Therefore, my input file looks like:</div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div> &CELL CELL_FILE_FORMAT CIF CELL_FILE_NAME input.cif &END CELL &TOPOLOGY COORD_FILE_FORMAT CIF COORD_FILE_NAME input.cif &END TOPOLOGY</div></code></div> While, CP2K complains that:</div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div> ******************************************************************************* * ___ * * / \ * * / \ * * [ABORT] * * \___/ invalid value for enumeration:CIF * * [ABORT] * * \___/ invalid value for enumeration:CIF * * | * * | * * O/| * * /| | * * / \ input/input_enumeration_types.F:226 * ******************************************************************************* ===== Routine Calling Stack ===== 6 val_create_parsing 5 section_vals_parse 4 section_vals_parse * O/| </div></code></div></div><div> </div><div>So, what is the reason for the error? does it relate to the input file? or CP2K compiling?</div><div> </div><div>Thank you very much in advance.</div><div> </div><div>Best,</div><div> Geng </div></div> -- 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="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a3b22a6b-4a8d-4770-a4a8-286943a52ccf%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/a3b22a6b-4a8d-4770-a4a8-286943a52ccf%40googlegroups.com</a>. </blockquote></div>