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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Hanaa Sari <hanaa.sarimohammed@gmail.com><br>
<b>Date: </b>Monday, 7 October 2024 at 07:55<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20747] Optimization of Bulk and slab<o:p></o:p></span></p>
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<span style="color:#26282A">Dear All,</span><o:p></o:p></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-attachment:initial;background-origin:initial;background-clip:initial">
<span style="color:#26282A">I am a new user of CP2K. </span><o:p></o:p></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-attachment:initial;background-origin:initial;background-clip:initial">
<span style="color:#26282A">I am trying to to optimize Ru(111) bulk and slab consisiting 4 layers.
</span><o:p></o:p></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-attachment:initial;background-origin:initial;background-clip:initial">
<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><o:p></o:p></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-attachment:initial;background-origin:initial;background-clip:initial">
Could someone please point out my mistakes? <o:p></o:p></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-attachment:initial;background-origin:initial;background-clip:initial">
<span style="color:#26282A"> knowing that I am using the version cp2k 2024.1</span><o:p></o:p></p>
<p style="margin-left:36.0pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-attachment:initial;background-origin:initial;background-clip:initial">
<span style="color:#26282A">Thank you.</span><o:p></o:p></p>
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