<div dir="ltr"><div>hello Matthias</div><div>can you help me configure the Cu (2+) and Cu (3+)</div><br>El miércoles, 27 de noviembre de 2019, 11:33:36 (UTC-5), Matthias Krack escribió:<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>
<p class="MsoNormal"> </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).
</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Can you guide me how to set NEL values in &ALPHA and &BETA subsections?
</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Best Regards,</p>
<p class="MsoNormal">Elham</p>
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