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 class="quote" 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 <marci...@gmail.com><br>收件人：cp2k <cp...@googlegroups.com><br>抄送：<br><br><br type="attribution"><blockquote class="quote" 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" target="_blank" rel="nofollow" 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>
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