Thanks for your help, it is confusing since CP2K does say it can use cif files, I even tried it with a simple system like Si and it did work. I originally did export them manually but now I need to do calculations of many many cif files so manually exporting them would take too long. If anyone knows a program or website that can batch convert cif files into coordinate files (like xyz) while making sure to create all the symmetry calculations to generate all the atoms that would be the best. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, September 28, 2022 at 9:48:49 AM UTC-4 Matthias Krack wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Colin CP2K’s cif file reader is rather basic and might not work properly for all cif file flavors. I suggest to load the cif file into Vesta and to export a POSCAR file from which the information for the CP2K inputs sections CELL and COORD can be extracted easily. HTH Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Colin Farrington <<a href data-email-masked rel="nofollow">cmf...@scarletmail.rutgers.edu</a>> Reply to: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Wednesday, 28 September 2022 at 15:06 To: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:17769] CPASSERT Error in GEO OPT </div> <div> </div> Hey all, <div> </div> <div> I keep getting this error when trying to do a simple GEO_OPT for a periodic unit cell. </div> <div> </div> <div> ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ topology_cif.F:240 * ******************************************************************************* ===== Routine Calling Stack ===== 5 read_coordinate_cif 4 coordinate_control_READ_COORDINATE 3 coordinate_control 2 topology_control 1 CP2K Attached is my input file and cif file. Thanks for any help -Colin </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b7d5e1ab-055c-4481-8418-8e01a18446dan%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/b7d5e1ab-055c-4481-8418-8e01a18446dan%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1664459705004000&usg=AOvVaw2oiVLWQsMye0qAXnKzMImV"> https://groups.google.com/d/msgid/cp2k/b7d5e1ab-055c-4481-8418-8e01a18446dan%40googlegroups.com</a>. </div> </div> </blockquote></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:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/22b90aee-62dd-4b5c-8d09-1442762333a7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/22b90aee-62dd-4b5c-8d09-1442762333a7n%40googlegroups.com</a>.