<div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace">Dear Thomas, thank you for your kind answer.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Aug 26, 2017 at 8:27 PM, Thomas Kühne <span dir="ltr"><<a href="mailto:tku...@gmail.com" target="_blank">tku...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Henrique Junior, <div><br></div><div>no, range constraints are not possible. </div><div>Beside that I don’t see the point in using </div><div>them, optimization in conjunction with range </div><div>constraints is often rather involved and not </div><div>as easy as it looks at first sight. </div><div><br></div><div>Best, </div><span class="HOEnZb"><font color="#888888"><div>Thomas Kühne</div></font></span><div><div class="h5"><div><br><div><blockquote type="cite"><div>Am 26.08.2017 um 23:38 schrieb Henrique Junior <<a href="mailto:henri...@gmail.com" target="_blank">henri...@gmail.com</a>>:</div><br class="m_9069589831767782575Apple-interchange-newline"><div><div dir="ltr"><div>Dear colleagues,</div><div>I’m new to CP2K and I’m going to perform a geometric optimization in my crystalline structure (to calculate vibrational frequencies, also using CP2K). In my geometric optimization, I need to, also, optimize the size of my unitary cell BUT I’d like to specify a range in which the cell is allowed to expand (or contract, of course). Is this possible? Can someone point me to any example?</div><div><br></div><div>Thank you for any help.</div></div><div><br class="m_9069589831767782575webkit-block-placeholder"></div>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(139,139,139)"><font face="monospace, monospace"><b><font color="#808080">Henrique C. S. Junior</font></b><br>Industrial Chemist - UFRRJ</font></span></div><div dir="ltr"><span style="color:rgb(139,139,139)"><font face="monospace, monospace">M. Sc. Inorganic Chemistry - UFRRJ<br>Data Processing Center - PMP</font><br></span></div></div><div><span style="color:rgb(139,139,139)"><font face="monospace, monospace">Visite o <a href="http://mundoquimico.com.br" target="_blank">Mundo Químico</a></font></span></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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