[CP2K:10568] CELL_REF

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jul 24 12:47:00 UTC 2018


as a rule of thumb I would give a CELL_REF approx 10% larger
(in volume) than the largest cell expected during your simulation.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "simin pahlavi" 
Sent by: cp... at googlegroups.com
Date: 07/24/2018 12:10PM
Subject: [CP2K:10568] CELL_REF

Hello Cp2k users

I have a question about CELL_REF  and I appreciate it if you reply me with the answer.
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?
Thanks in advance 
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