[CP2K:4915] NPT_F with surfaces

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jan 24 15:33:39 UTC 2014


it seems that nobody implemented yet constraints on the
cell variables. We had it in CPMD but this didn't made it
into CP2K yet.


Juerg Hutter 

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: cp... at googlegroups.com
From: Massimo Delle Piane 
Sent by: cp... at googlegroups.com
Date: 01/24/2014 12:22PM
Subject: [CP2K:4915] NPT_F with surfaces

I would like to perform a MD simulation with the NPT ensemble with flexible cell. I did it before, but this time I would like to study a surface model, therefore I need to allow changes only in the a and b parameters while keeping c fixed. 
I cannot understand what the right combination should be to obtain this result.
Thank you in advance,


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