[CP2K:8416] How to specify deformation on simulation box

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sat Nov 19 14:16:49 UTC 2016


maybe this is for you?



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: Yiyang 
Sent by: cp... at googlegroups.com
Date: 11/18/2016 06:40PM
Subject: [CP2K:8416] How to specify deformation on simulation box

I wonder if there is a command to deform the simulation box with constantstrain rate, so we can simulate the box under tension, compression or shear?
I have searched the CP2K manual website for this but without any luck.
Thank you.


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