<div>Dear Nick,</div><div>Your advice are very reasonable. <br></div><div>I try to follow your advice and get a new error. <br></div><div>Can you check the error? Thanks.<br></div><div>(I attach three files for you to check)<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 29, 2022 at 4:09:17 PM UTC-5 nwi...@berkeley.edu wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">The "KIND" sections maps properties to atoms of that type. You cannot have conflicting information for an atom's properties. This is why you can specify multiple "KIND" sections. In your case, it would be:<div><br></div><div>&KIND Fe_up</div><div> Element Fe</div><div> MAGNETIZATION 4.297</div><div> ...</div><div>&END</div><div><div>&KIND Fe_down</div><div> Element Fe</div><div> MAGNETIZATION -4.297</div><div> ...</div><div>&END</div></div><div><br></div><div>Note that because we are using an "alias" for these kinds, we must specify what element it refers to.</div><div><br></div><div>-Nick</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 29, 2022 at 10:52:17 AM UTC-8 <a href data-email-masked rel="nofollow">qingxi...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div> Hi there, <br></div><div>Due to AFM structure, the net magnetization is zero.</div><div>I plan to set one Fe MAGNETIZATION -4.297 <br></div><div> and another Fe MAGNETIZATION 4.297.</div><div><br></div><div>But according to MAGNETIZATION definition from CP2K input manual, <br></div><div><br></div><div> <span><span><span><span><br><span>MAGNETIC</span><span> {Logical}</span></span></span><span><span><br></span><span><br><em>Calculate also magnetic moments, only implemented without periodic boundaries</em></span></span><span><span><br></span><span><br><span style="background-color:yellow">This keyword cannot be repeated and it expects precisely one logical.</span></span></span><span><span style="background-color:yellow"><br></span><span><br>The lone keyword behaves as a switch to<span> </span><span>.TRUE.</span></span></span><span><span><br></span><span><br>Default value:<span> </span><span>.FALSE.</span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span>Can you give me some suggestion about <br></span></span></span></span></span></div><div><span><span><span><span><span>setting two magnetization for two atoms ? Thanks.</span></span></span></span></span></div><div><span><span><span><span><span>I attach a file that MULTIPLICITY = 1 for you to check.<br></span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span><br></span></span></span></span></span></div><div><span><span><span><span><span>Have a good weekends</span></span></span></span></span></div><div><span><span><span><span><span>Zac<br></span></span></span></span></span></div></blockquote></div></blockquote></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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f04e09d2-aaef-46f2-b885-12b0c77a8ca5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f04e09d2-aaef-46f2-b885-12b0c77a8ca5n%40googlegroups.com</a>.<br />