Thanks a lot for your response. I will make the necessary adjustments.  <br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le lundi 7 octobre 2024 à 10:46:45 UTC+2, Krack Matthias a écrit :<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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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">in Ru-slab.inp, cell size and atomic positions should match. The slab atoms do not fit into the defined simulation cell. Moreover, the atomic coordinates seem to be
 not scaled coordinates which typically range between 0 and 1.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><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 Hanaa Sari <<a href data-email-masked rel="nofollow">hanaa.sar...@gmail.com</a>><br>
<b>Date: </b>Monday, 7 October 2024 at 07:55<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:20747] Optimization of Bulk and slab<u></u><u></u></span></p>
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<span style="color:#26282a">Dear All,</span><u></u><u></u></p>
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<span style="color:#26282a">I am a new user of CP2K. </span><u></u><u></u></p>
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<span style="color:#26282a">I am trying to to optimize  Ru(111) bulk and  slab consisiting 4 layers.
</span><u></u><u></u></p>
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<span style="color:#26282a">   When I run the input file (in attachment)</span> <span style="color:#26282a">
the  only calculation that converge is that of the elementary cell . As soon as I increase  the number of atoms (slab) the calculation do not converge.</span><u></u><u></u></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">
  Could someone please point out my mistakes?  <u></u><u></u></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">
<span style="color:#26282a"> knowing that I am using the version cp2k 2024.1</span><u></u><u></u></p>
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<span style="color:#26282a">Thank you.</span><u></u><u></u></p>
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