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<p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Monu<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" 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">Indeed, the q21 refers to the number of valence electrons and thus there are 67-21=46 core electrons. The first line of the GTH-PP parameter set defines the number
of s, p, d, and f valence electrons which are 4, 6, 0, and 11, respectively, for Holmium: [Kr 4d<sup>10</sup>] 5s<sup>2</sup> 6s<sup>2</sup> 5p<sup>6</sup> 4f<sup>11<o:p></o:p></sup></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 style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Monu Joy<br>
<b>Gesendet:</b> Freitag, 29. Januar 2021 15:29<br>
<b>An:</b> Cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14657] Number of electrons treated by a given Pseudopotential<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Hi there<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">Is there a way that I can find out how many electrons are treated by a given Pseudopotential for a given atom...? For instance, I used the GTH-PBE-q21 in a calculation for
the Ho atom but I was wondering how many electrons of the Ho are <span style="color:black">treated by this Pseudopotential...? Does this q21 referring something a number of core electrons...? </span><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif;color:black">Thanks in advance!</span><span style="font-size:10.0pt;font-family:"Verdana",sans-serif"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif">-Monu<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Verdana",sans-serif"><o:p> </o:p></span></p>
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