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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Katarina<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The accuracy of the electron count in your calculation is quite poor (only 2E-5) which is most likely caused by the too large EPS_DEFAULT value of only 1.0E-7.
This affects the population analyses afterwards. Try a tighter EPS_DEFAULT value like 1.0E-12 and check if the “Total charge density on r-space grids:” at the end of your SCF is at least accurate to 1.0E-7 or less.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Katarina S.<br>
<b>Sent:</b> Freitag, 16. Oktober 2020 10:48<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:14069] non-zero Hirschfeld total charge<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear CP2K community,<o:p></o:p></p>
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<p class="MsoNormal">I was running cell optimization of a MOF system (ZIF-8). To my surprise at the end of optimization, I got total Hirshfeld charge around 1.5 while Mulliken is 0. The structure with which I am working should be neutral, thus Mulliken seems
OK. Is there any explanation while Hirschfeld is not 0? <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Attached are my input files as well as the output.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thank you!<o:p></o:p></p>
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<p class="MsoNormal">Kind regards,<o:p></o:p></p>
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<p class="MsoNormal">Katarina<o:p></o:p></p>
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