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<p class="MsoNormal"><span lang="EN-US" style="color:windowtext;mso-fareast-language:EN-US">Following Hund’s rules, the atomic ground state for Si and Ge is spin-polarized (‘open shell’):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext;mso-fareast-language:EN-US"><a href="https://www.webelements.com/silicon/atoms.html">https://www.webelements.com/silicon/atoms.html</a>
<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="color:windowtext;mso-fareast-language:EN-US">Hence, yes, you need -sp to find a meaningful value for the free atom total energy.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:windowtext;mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL" style="color:windowtext">Van:</span></b><span lang="NL" style="color:windowtext"> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>Namens </b>Gavin Abo<br>
<b>Verzonden:</b> vrijdag 3 november 2017 5:42<br>
<b>Aan:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Onderwerp:</b> Re: [Wien] open shell case [Si and Ge]<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-family:"Times New Roman",serif">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>
For Si, 4 electrons in the 3s^2 3p^2. For Ge, 4 electrons in the 4s^2 4p^2. [1]<br>
<br>
This making them closed shell [2].<br>
<br>
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>
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>
</span><br>
<span style="font-family:"Times New Roman",serif">[1] <a 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></span><br>
<span style="font-family:"Times New Roman",serif">[2] <a 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></span><br>
<span style="font-family:"Times New Roman",serif">[3] <a 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></span><br>
<span style="font-family:"Times New Roman",serif">[4] <a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive.html">
http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive.html</a></span><br>
<span style="font-family:"Times New Roman",serif">[5] <a 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></span><o:p></o:p></p>
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<p class="MsoNormal">On 11/2/2017 7:06 PM, chin Sabsu wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif">Dear Peter Sir,<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif">Do Si [S^23P^4] and Ge [4S^24P^2] are also an open shell case?<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif">Because my Si atomization energy is fluctuating without -sp switch after 55 scf cycles also.
<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif">Sincerely<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;font-family:"dfkai-sb",serif">Chin<o:p></o:p></span></p>
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