<div dir="ltr">Thanks a lot.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 27, 2019 at 8:33 AM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div lang="EN-US">
<div class="gmail-m_8172801340871664015WordSection1">
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Elham<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">You may try for the Co(2+) high-spin:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)">&BS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &ALPHA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> N 4 3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> L 0 2<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> NEL -2 3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &END ALPHA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &BETA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> N 4 3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> L 0 2<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> NEL -2 -3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &END BETA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)">&END BS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">and for the low-spin:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)">&BS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &ALPHA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> N 4 3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> L 0 2<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> NEL -2 1<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &END ALPHA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &BETA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> N 4 3<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> L 0 2<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> NEL -2 -1<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)"> &END BETA<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:10pt;font-family:Consolas;color:rgb(31,73,125)">&END BS<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11pt;font-family:Calibri,sans-serif">From:</span></b><span style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@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="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:12546] NEL values<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<p class="MsoNormal"> Dear all, <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></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).
<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Can you guide me how to set NEL values in &ALPHA and &BETA subsections?
<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Best Regards,<u></u><u></u></p>
<p class="MsoNormal">Elham<u></u><u></u></p>
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