Dear Augustin,<div>Thank you very much for your suggestion. After I added the missing parameters of these three parts, the calculation was finally submitted successfully.<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年12月12日星期二 UTC+8 20:52:11<Augustin Bussy> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Hi,</div>
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you should check your CP2K output file, it generally indicates what is wrong in your input.</div>
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In this case, there are multiples things:</div>
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<li style="list-style-type:"1) ""><span>You did not end the &FORCE_EVAL input section. Add &END FORCE_EVAL before &MOTION</span></li><li style="list-style-type:"2) ""><span>You did not include a &KIND section for the Cu element<br>
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3) You have an odd number of electrons, therefore you need to run with the LSD keyword</div>
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Best,</div>
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Augustin<br>
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<div dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Zhaoyu Tang <<a href data-email-masked rel="nofollow">tangzh...@163.com</a>><br>
<b>Sent:</b> Tuesday, December 12, 2023 1:33 PM<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:19651] MPI err</font>
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<div></div></div><div dir="ltr"><div>Dear everyone, when I submitted the HESA.inp file, the calculation ended very quickly with the following error "<img alt="1702384308046.png" width="534px" height="300px" src="https://groups.google.com/group/cp2k/attach/1d307368cee22/1702384308046.png?part=0.1&view=1">". However,
when I run the.inp file provided by someone else, cp2k works fine. However, I can't find the error in my inp file, can you help me find it? Thank you!
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