<div dir="ltr"><div>Dear Prof. Hutter,</div><div><br></div>Thanks.<div><br></div><div>Best,</div><div>Xiaoming<br><br>On Tuesday, February 19, 2019 at 3:08:37 AM UTC-5, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">





<div lang="EN-US" link="blue" vlink="purple">
<div>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Xiaoming</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">CP2K does not allow currently keeping a certain crystal symmetry with respect to the atomic positions in the cell during a GEO_OPT or CELL_OPT run.
 You can only keep a certain cell shape during a cell optimisation.</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="s_SxJLueGwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="s_SxJLueGwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>
<b>On Behalf Of </b>Xiaoming Wang<br>
<b>Sent:</b> Montag, 18. Februar 2019 21:12<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="s_SxJLueGwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:11294] crystal symmetry</span></p>
<p class="MsoNormal"> </p>
<div>
<p class="MsoNormal">Hello,</p>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">Is it possible to constrain the crystal symmetry during GEO_OPT?</p>
</div>
<div>
<p class="MsoNormal">Should the relaxation be constrained by the group symmetry?</p>
</div>
<div>
<p class="MsoNormal">I'm relaxing the excited state structure of bulk crystals using ROKS. </p>
</div>
<div>
<p class="MsoNormal">But I obtained many stable states within the bandgap. I guess the </p>
</div>
<div>
<p class="MsoNormal">relaxation should conserve the group symmetry of the crystal and some</p>
</div>
<div>
<p class="MsoNormal">of the relaxed states should be abandoned due to symmetry reason.</p>
</div>
<div>
<p class="MsoNormal"> </p>
</div>
<div>
<p class="MsoNormal">Best,</p>
</div>
<div>
<p class="MsoNormal">Xiaoming</p>
</div>
</div>
<p class="MsoNormal">-- <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="javascript:" target="_blank" gdf-obfuscated-mailto="s_SxJLueGwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br>
To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="s_SxJLueGwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.</p>
</div>
</div>

</blockquote></div></div>