<div>Dear Nick,</div><div>Thanks for your help. I can run the input file successfully. <br></div><div><br></div><div>Now, I have a new problem. I
<span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span>set spin polarization (UKS) and RELAX_MULTIPLICITY (optimized spin multiplicity) in the input files</span></span></div><div><span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span>
<span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span>When I run two different input files for different input parameter: RELAX_MULTIPLICITY = 1 and 3 .</span></span></span></span></div><div><span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span><br></span></span></div><div><span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span>I get two same result output file. Can you help me check the problem? Thanks.</span></span></div><div><span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span>(attach 4 files for you to check)
</span></span></div><div><span dir="ltr" style="font-weight: 400; font-style: normal; white-space: pre-wrap;"><span><br></span></span>
</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, January 29, 2022 at 7:24:14 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;"><div dir="ltr">You forgot to close the first kind section. It needs &END KIND. Also, don't forget to change the names of Fe to Fe_up and Fe_down in the coord section so cp2k knows which atom is which.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jan 29, 2022 at 3:13 PM Zac Smith <<a href data-email-masked rel="nofollow">qingxi...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><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 <a href data-email-masked rel="nofollow">nwi...@berkeley.edu</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color: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 rel="nofollow">qingxi...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color: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>
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