<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Hi,</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
you should check your CP2K output file, it generally indicates what is wrong in your input.</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
In this case, there are multiples things:</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<ol data-editing-info="{"orderedStyleType":3,"unorderedStyleType":1}" style="margin-block: 0px;" data-listchain="__List_Chain_69">
<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>
</span></li></ol>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
3) You have an odd number of electrons, therefore you need to run with the LSD keyword</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Best,</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Augustin<br>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Zhaoyu Tang <tangzhaoyu163@163.com><br>
<b>Sent:</b> Tuesday, December 12, 2023 1:33 PM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:19651] MPI err</font>
<div> </div>
</div>
<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" data-outlook-trace="F:1|T:1" src="cid:5ab323cf-6f37-4e4b-bb54-f7998a0fa5b8">". 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!
<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/9e43800f-8b06-4ccb-88db-36f34ae72280n%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/9e43800f-8b06-4ccb-88db-36f34ae72280n%40googlegroups.com</a>.<br>
</div>
</body>
</html>
<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/ZRAP278MB0674C138185C01EA60EEE93DD38EA%40ZRAP278MB0674.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0674C138185C01EA60EEE93DD38EA%40ZRAP278MB0674.CHEP278.PROD.OUTLOOK.COM</a>.<br />