<div dir="ltr">I already answered to this one<div><br></div><div><div>The BS settings are just to guide the initial distribution of the orbitals' occupation. <br></div><div>The density matrix is always rescaled in order to ensure the correct (integer) number of electrons per each spin channel, before the actual electronic structure calculation is started.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><br>On Monday, December 16, 2019 at 5:15:25 PM UTC+1, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Macella,<br><br>As in previous post, to ensure the low spin of Co2+, the BS was set as following. <br><br>According to my understanding, this means add 4 elelctrons to the alpha spin of Co 3d orbital, and 1 electron to the beta spin of Co 3d orbital. Am I correct? As in the CP2K manual, the total electrons with alpha spin should be divided by 2, so finally, (7+4)/2=5.5 electrons with alpha spin state in Co 3d orbital, and 4 electron woth beta spin in Co 3d orbital. Correct? <br><br>So, what is the meaning of 5.5 elelctrons in 3d orbital with alpha spin? I am confused. Thank you very much.<br><br> &BS<br> &ALPHA<br> NEL +4 -2<br> L 2 0<br> N 3 4<br> &END ALPHA<br> &BETA <br> NEL +1 -2<br> L 2 0<br> N 3 4<br> &END BETA <br> &END BS<br><br>Regards,<br>Jiapeng<div style="line-height:1.5"><br><br>-------- 原始邮件 --------<br>主题：Re: 回复：[CP2K:12654] Re: Spin Initialization<br>发件人：Marcella Iannuzzi <br>收件人：cp2k <br>抄送：<br><br><br type="attribution"><blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Jiapeng, <div><br></div><div>the total number of electrons is always an integer.</div><div>Marcella</div><div><br><br>On Monday, December 16, 2019 at 4:47:14 PM UTC+1, Jiapeng Liu wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Vladimir<br><br>So what is the meaning of non integer elelctrons of the alpha spin for Co? I do not quite understand. Thanks<br><br>Regards,<br>Jiapeng<div><div style="line-height:1.5"><br><br>-------- 原始邮件 --------<br>主题：[CP2K:12651] Re: Spin Initialization<br>发件人：Vladimir Rybkin <br>收件人：cp2k <br>抄送：<br><br><br type="attribution"><blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Sharma,<div><br></div><div>the option is:</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND%2FBS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH-y5Co7BZGSoTfOjK-iMuaiTvXFA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND%2FBS.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH-y5Co7BZGSoTfOjK-iMuaiTvXFA';return true;">https://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/FORCE_EVAL/SUBSYS/<wbr>KIND/BS.html</a></div><div><br></div><div>However, this is a guess which then may be changed in course of the SCF calculation.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>среда, 11 декабря 2019 г., 19:14:28 UTC+1 пользователь Sharma SRK Chaitanya Yamijala написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Dear CP2K community,</div><div><br></div><div>I am studying a 55 atom Fe cluster, and I am interested in predicting its ground state. May I know what would be the best way to initialize the spin-moment on each atom and allow it to relax?</div><div><br></div><div> Currently, I saw that I can specify the multiplicity of the total system and allow it to relax using the RELAX_MULTIPLICITY flag. In other software packages, I generally see the option to initialize the spins on each atom. Is there any similar option in CP2K? <br></div><div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font size="2" color="#000000"><br></font></div><div><font size="2" color="#000000">Thanks and regards,<br></font></div><div dir="ltr"><font size="2" color="#000000">Sharma.</font><br><div dir="ltr"><font size="2" color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000">------------------------------<wbr>------------------------------<wbr>--------<br><font face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font size="1" color="#000000"><font face="arial, helvetica, sans-serif"><a href="https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ" rel="nofollow" target="_blank" onmousedown="this.href='https://scholar.google.com/citations?hl\x3den\x26user\x3dIglNkREAAAAJ';return true;" onclick="this.href='https://scholar.google.com/citations?hl\x3den\x26user\x3dIglNkREAAAAJ';return true;">https://scholar.google.com/<wbr>citations?hl=en&user=<wbr>IglNkREAAAAJ</a></font></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
</blockquote></div></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">c...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5701fa1c-5c05-4b9a-b5bc-2c12338d74fb%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/5701fa1c-5c05-4b9a-b5bc-2c12338d74fb%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/5701fa1c-5c05-4b9a-b5bc-2c12338d74fb%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/5701fa1c-5c05-4b9a-<wbr>b5bc-2c12338d74fb%<wbr>40googlegroups.com</a>.<br>
</blockquote></div></div></blockquote></div></div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="N67a_dPQAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a6f7a6d6-ff37-45ce-8f17-ee06e7695a63%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/a6f7a6d6-ff37-45ce-8f17-ee06e7695a63%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/a6f7a6d6-ff37-45ce-8f17-ee06e7695a63%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/a6f7a6d6-ff37-45ce-<wbr>8f17-ee06e7695a63%<wbr>40googlegroups.com</a>.<br>
</blockquote></div></blockquote></div></div>