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<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body><div class="quote" 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 <rybk...@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 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">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/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" target="_blank" rel="nofollow" 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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