<div dir="ltr">Hi Matthias,<div> </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> </div><div>Regards,</div><div>Jiapeng </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;"> <div lang="EN-US" link="blue" vlink="purple"> <div> Hi Elham You may try for the Co(2+) high-spin: &BS &ALPHA N 4 3 L 0 2 NEL -2 3 &END ALPHA &BETA N 4 3 L 0 2 NEL -2 -3 &END BETA &END BS and for the low-spin: &BS &ALPHA N 4 3 L 0 2 NEL -2 1 &END ALPHA &BETA N 4 3 L 0 2 NEL -2 -1 &END BETA &END BS HTH Matthias From: <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>> On Behalf Of Elham M.Goliaei Sent: Dienstag, 26. November 2019 11:46 To: 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>> Subject: [CP2K:12546] NEL values <div> Dear all, 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). Can you guide me how to set NEL values in &ALPHA and &BETA subsections? Best Regards, Elham </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="aDru0oebBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/073538b4-61e1-44ee-a23b-1d94b253ec12%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/073538b4-61e1-44ee-a23b-1d94b253ec12%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/073538b4-61e1-44ee-a23b-1d94b253ec12%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;"> https://groups.google.com/d/msgid/cp2k/073538b4-61e1-44ee-a23b-1d94b253ec12%40googlegroups.com</a>. </div> </div> </blockquote></div></div>