<div dir="ltr">Hello Juerg,<div>Thank you very much for your comment,</div><div>Best regards</div><div>Simin</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 24, 2018 at 2:47 PM,  <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
as a rule of thumb I would give a CELL_REF approx 10% larger<br>
(in volume) than the largest cell expected during your simulation.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
------------------------------<wbr>------------------------------<wbr>--<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
------------------------------<wbr>------------------------------<wbr>---<br>
<br>
-----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br>
To: "cp2k" <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br>
From: "simin pahlavi" <br>
Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
Date: 07/24/2018 12:10PM<br>
Subject: [CP2K:10568] CELL_REF<br>
<span class=""><br>
Hello Cp2k users<br>
<br>
I have a question about CELL_REF  and I appreciate it if you reply me with the answer.<br>
If during the NPT simulation, the box length and volume decreases, one should set the CELL_REF to the final small box length? or just this CELL_REF works in the situation  where the Box length increases during the simulation?<br>
Thanks in advance <br>
Simin  <br>
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