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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Colin<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Colin Farrington <cmf261@scarletmail.rutgers.edu><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Wednesday, 28 September 2022 at 15:06<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17769] CPASSERT Error in GEO OPT<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hey all, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I keep getting this error when trying to do a simple GEO_OPT for a periodic unit cell. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p style="margin-left:36.0pt"> *******************************************************************************<o:p></o:p></p>
<p style="margin-left:36.0pt"> * ___ *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * / \ *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * [ABORT] *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * \___/ CPASSERT failed *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * | *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * O/| *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * /| | *<o:p></o:p></p>
<p style="margin-left:36.0pt"> * / \ topology_cif.F:240 *<o:p></o:p></p>
<p style="margin-left:36.0pt"> *******************************************************************************<o:p></o:p></p>
<p style="margin-left:36.0pt"><o:p> </o:p></p>
<p style="margin-left:36.0pt"><o:p> </o:p></p>
<p style="margin-left:36.0pt"> ===== Routine Calling Stack =====<o:p></o:p></p>
<p style="margin-left:36.0pt"><o:p> </o:p></p>
<p style="margin-left:36.0pt"> 5 read_coordinate_cif<o:p></o:p></p>
<p style="margin-left:36.0pt"> 4 coordinate_control_READ_COORDINATE<o:p></o:p></p>
<p style="margin-left:36.0pt"> 3 coordinate_control<o:p></o:p></p>
<p style="margin-left:36.0pt"> 2 topology_control<o:p></o:p></p>
<p style="margin-left:36.0pt"> 1 CP2K<o:p></o:p></p>
<p style="margin-left:36.0pt">Attached is my input file and cif file. Thanks for any help<o:p></o:p></p>
<p style="margin-left:36.0pt"><o:p> </o:p></p>
<p style="margin-left:36.0pt">-Colin<o:p></o:p></p>
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