<html><head></head><body><div class="ydp90d91912yahoo-style-wrap" style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">Thanks, Matthias for the detailed answer...</div><div><br></div><div dir="ltr" data-setdir="false">-Monu</div><div class="ydp90d91912signature"><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span><div class="ydp54233f76pasted-link"><div dir="ltr"><div class="ydp230fadf1pasted-link"><div class="ydpa17c8b88pasted-link"><br></div></div></div></div></span></div></div></div>
<div><br></div><div><br></div>
</div><div id="yahoo_quoted_2286147838" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
On Friday, 29 January, 2021, 10:20:52 am GMT-5, Krack Matthias (PSI) <matth...@psi.ch> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div id="yiv3701643976"><style>#yiv3701643976 #yiv3701643976 --
_filtered {}
_filtered {}
_filtered {}
#yiv3701643976
#yiv3701643976 p.yiv3701643976MsoNormal, #yiv3701643976 li.yiv3701643976MsoNormal, #yiv3701643976 div.yiv3701643976MsoNormal
{margin:0cm;margin-bottom:.0001pt;font-size:12.0pt;font-family:New serif;}
#yiv3701643976 a:link, #yiv3701643976 span.yiv3701643976MsoHyperlink
{color:blue;text-decoration:underline;}
#yiv3701643976 a:visited, #yiv3701643976 span.yiv3701643976MsoHyperlinkFollowed
{color:purple;text-decoration:underline;}
#yiv3701643976 p
{margin-right:0cm;margin-left:0cm;font-size:12.0pt;font-family:New serif;}
#yiv3701643976 p.yiv3701643976msonormal0, #yiv3701643976 li.yiv3701643976msonormal0, #yiv3701643976 div.yiv3701643976msonormal0
{margin-right:0cm;margin-left:0cm;font-size:12.0pt;font-family:New serif;}
#yiv3701643976 span.yiv3701643976E-MailFormatvorlage19
{font-family:sans-serif;color:#1F497D;}
#yiv3701643976 .yiv3701643976MsoChpDefault
{font-size:10.0pt;}
_filtered {}
#yiv3701643976 div.yiv3701643976WordSection1
{}
#yiv3701643976 </style><div>
<div class="yiv3701643976WordSection1">
<p class="yiv3701643976MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;">Hi Monu</span></p>
<p class="yiv3701643976MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;"> </span></p>
<p class="yiv3701643976MsoNormal"><span style="font-size:11.0pt;font-family: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</sup></span></p>
<p class="yiv3701643976MsoNormal"><span style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;"> </span></p>
<p class="yiv3701643976MsoNormal"><span style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;">HTH</span></p>
<p class="yiv3701643976MsoNormal"><span style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;"> </span></p>
<p class="yiv3701643976MsoNormal"><span style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;">Matthias</span></p>
<p class="yiv3701643976MsoNormal"><span style="font-size:11.0pt;font-family:sans-serif;color:#1F497D;"> </span></p>
<div class="yiv3701643976yqt5260091425" id="yiv3701643976yqt23754"><div>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm;">
<p class="yiv3701643976MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:sans-serif;">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:sans-serif;"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Monu Joy<br clear="none">
<b>Gesendet:</b> Freitag, 29. Januar 2021 15:29<br clear="none">
<b>An:</b> Cp2k <...@googlegroups.com><br clear="none">
<b>Betreff:</b> [CP2K:14657] Number of electrons treated by a given Pseudopotential</span></p>
</div>
</div>
<p class="yiv3701643976MsoNormal"> </p>
<div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;">Hi there</span></p>
</div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;"> </span></p>
</div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family: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></span></p>
</div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;"> </span></p>
</div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;color:black;">Thanks in advance!</span><span style="font-size:10.0pt;font-family:sans-serif;"></span></p>
</div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;"> </span></p>
</div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;">-Monu</span></p>
</div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<p class="yiv3701643976MsoNormal"><span style="font-size:10.0pt;font-family:sans-serif;"> </span></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div></div>
<p class="yiv3701643976MsoNormal">-- <br clear="none">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br clear="none">
To unsubscribe from this group and stop receiving emails from it, send an email to
<a rel="nofollow noopener noreferrer" shape="rect" ymailto="mailto:cp...@googlegroups.com" target="_blank" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br clear="none">
To view this discussion on the web visit <a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://groups.google.com/d/msgid/cp2k/1160980973.280634.1611930512002%40mail.yahoo.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/1160980973.280634.1611930512002%40mail.yahoo.com</a>.</p>
</div>
</div><div><p></p>
-- <br clear="none">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br clear="none">
To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow noopener noreferrer" shape="rect" ymailto="mailto:cp...@googlegroups.com" target="_blank" href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br clear="none">
To view this discussion on the web visit <a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://groups.google.com/d/msgid/cp2k/6d2a565f6a324a6c80ba819b3e71d6b0%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6d2a565f6a324a6c80ba819b3e71d6b0%40psi.ch</a>.<br clear="none">
</div></div></div>
</div>
</div></body></html>