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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Jerome<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">there is not such input parameter for GEO_OPT, but the optimiser should automatically scale the step properly.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">A maximum displacement tolerance is, however, available with MD
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">(see
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html#list_DISPLACEMENT_TOL">
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html#list_DISPLACEMENT_TOL</a>).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">So, you could also try to run a short MD, optionally with annealing, for an initial relaxation.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Jérôme Claverie<br>
<b>Sent:</b> Mittwoch, 9. Januar 2019 16:41<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11159] dmax for geo opt<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p><span style="font-family:"Courier 10 Pitch",serif">Dear community,</span><o:p></o:p></p>
<p><span style="font-family:"Courier 10 Pitch",serif">Does anyone know how can we set the maximum distance for atomic displacement during GEO_OPT?</span><o:p></o:p></p>
<p><span style="font-family:"Courier 10 Pitch",serif">I am looking for the equivalent of this command:
<a href="https://lammps.sandia.gov/doc/min_modify.html">https://lammps.sandia.gov/doc/min_modify.html</a></span><o:p></o:p></p>
<p><span style="font-family:"Courier 10 Pitch",serif">Thanks</span><o:p></o:p></p>
<p><span style="font-family:"Courier 10 Pitch",serif">Jérôme</span><o:p></o:p></p>
<pre>-- <o:p></o:p></pre>
<pre>Jérôme Claverie, PhD candidate <o:p></o:p></pre>
<pre>Department of Physics and Chemistry, UNESP, Ilha Solteira-SP, Brazil<o:p></o:p></pre>
<pre>Laboratory of Civil Engineering and Mechanical Engineering, INSA de Rennes, France<o:p></o:p></pre>
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