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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Remove all atoms equivalent (because of the PBC) to an already defined one, e.g. atom 12 which is equivalent to atom 11. The list of too short distance warning can help
you to identify the redundant atoms.<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="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Puneet Chandel <puneetchandel1997@gmail.com><br>
<b>Date: </b>Monday, 22 May 2023 at 13:44<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18825] GEOMETRY wrong or EMAX_SPLINE too small!<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I am running geometry optimization of lattice structure of silicate with one unit cell. I have taken the coordinated from crystallographic database. I use the PBC exactly equal to
the edge length given by XRD data so that unit cell can replicate itself. But it gives the error that GEOMETRY wrong or EMAX_SPLINE too small!. Although with increase in PBC the GO starts but it does not converge and the geometry get distorted because the
unit cell do not replicate itself and atoms overlap. <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">can anyone suggest how to minimize unit cell with PBC equal to edge length.
<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks for your help<o:p></o:p></span></p>
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