<div dir="ltr">Hi Matthias,<div><br></div><div>Thanks for your reply. I am wondering if there is a mistake. In both spin configurations, the NEL value of 4s orbital is -2 for both ALPHA and BETA. Is this correct as only 2 electrons are there in 4s orbital? Also, I am not very clear on how to configure the 3d orbital to satisfy the high-spin or low -spin state. Can you give me some explanation? Thanks very much.</div><div><br></div><div>Regards,</div><div>Jiapeng<br><br></div><div>On Thursday, November 28, 2019 at 12:33:36 AM UTC+8, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">





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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Elham</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">You may try for the Co(2+) high-spin:</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">&BS</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d"> &ALPHA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  N    4  3</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  L    0  2</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  NEL -2  3</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  &END ALPHA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  &BETA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">   N    4  3</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">   L    0  2</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">   NEL -2 -3</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  &END BETA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">&END BS</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">and for the low-spin:</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">&BS</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d"> &ALPHA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  N    4  3</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  L    0  2</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  NEL -2  1</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  &END ALPHA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  &BETA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">   N    4  3</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">   L    0  2</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">   NEL -2 -1</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">  &END BETA</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10.0pt;font-family:Consolas;color:#1f497d">&END BS</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </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"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="aDru0oebBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="aDru0oebBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>>
<b>On Behalf Of </b>Elham M.Goliaei<br>
<b>Sent:</b> Dienstag, 26. November 2019 11:46<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="aDru0oebBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:12546] NEL values</span></p>
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<p class="MsoNormal">  Dear all, </p>
<p class="MsoNormal">   </p>
<p class="MsoNormal">  I am trying to set up inputs for Co(2+) (4s0 3d7) system with two different configurations of high spin (11, 11, 1, 1, 1) and low spin (11, 11, 11, 1, 0).
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<p class="MsoNormal"> </p>
<p class="MsoNormal">Can you guide me how to set NEL values in &ALPHA and &BETA subsections? 
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<p class="MsoNormal"> </p>
<p class="MsoNormal">Best Regards,</p>
<p class="MsoNormal">Elham</p>
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