[CP2K:4915] NPT_F with surfaces

[hut... at chem.uzh.ch]

Hi

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.

regards

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
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-----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

Hi,
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,

Massimo

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