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<font face="Times New Roman">Feel free to correct me if I'm wrong,
but I think Si and Ge have an even number of electrons (or paired
electrons).<br>
<br>
</font><font face="Times New Roman">For Si, 4 electrons in the 3s^2
3p^2. For Ge, 4 </font><font face="Times New Roman"><font
face="Times New Roman">electrons </font>in the 4s^2 4p^2. [1]<br>
<br>
</font><font face="Times New Roman">This making them closed shell
[2].<br>
<br>
</font><font face="Times New Roman">In Prof. Blaha's example for
free atoms [3], spin-polarized (runsp_lapw) is used for open shell
(or non-closed shell [4]) Li (1 electron in 2s^1) and B (3
electron in 2s^2 2p^1) and non-spin polarized is used for closed
shell Be (2 electron in 2s^2).<br>
<br>
</font><font face="Times New Roman">I don't know why it is
fluctuating, diverging? Is the box you used containing the free
atom large enough? I remember that 12x12x12 angstrom usually
might be large enough [5].<br>
</font><br>
<font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Electron_configurations_of_the_elements_(data_page)">https://en.wikipedia.org/wiki/Electron_configurations_of_the_elements_(data_page)</a></font><br>
<font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11320.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11320.html</a></font><br>
<font face="Times New Roman">[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16691.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16691.html</a></font><br>
<font face="Times New Roman">[4]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive.html</a></font><br>
<font face="Times New Roman">[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12815.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12815.html</a></font><br>
<br>
<div class="moz-cite-prefix">On 11/2/2017 7:06 PM, chin Sabsu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1622308825.1673573.1509671186248@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div id="yui_3_16_0_ym19_1_1509671166561_2307">Dear Peter Sir,</div>
<div id="yui_3_16_0_ym19_1_1509671166561_2415"><br>
</div>
<div id="yui_3_16_0_ym19_1_1509671166561_2416" dir="ltr">Do Si
[S^23P^4] and Ge [4S^24P^2] are also an open shell case?</div>
<div id="yui_3_16_0_ym19_1_1509671166561_2449"><br>
</div>
<div id="yui_3_16_0_ym19_1_1509671166561_2424">Because my Si
atomization energy is fluctuating without -sp switch after 55
scf cycles also. <br>
</div>
<div><br>
</div>
<div id="yui_3_16_0_ym19_1_1509671166561_10441"><br>
</div>
<div id="yui_3_16_0_ym19_1_1509671166561_10554"><br>
</div>
<div id="yui_3_16_0_ym19_1_1509671166561_10555">Sincerely</div>
<div id="yui_3_16_0_ym19_1_1509671166561_10735"><br>
</div>
<div id="yui_3_16_0_ym19_1_1509671166561_10736">Chin<br>
</div>
</div>
</blockquote>
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