[CP2K:5738] Rapid decrease in volume during constant pressure calculation

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

Hi

Unfortunately, this is an untested feature (NPT with NDDO).
Even simple periodic calculations need a lot of care and
consideration when using NDDO methods. This is due to the
form of the electronic term in the NDDO method (Coulomb long range
and Exchange).

regards

Juerg 
--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: bharat 
Sent by: cp... at googlegroups.com
Date: 10/13/2014 07:45PM
Subject: [CP2K:5738] Rapid decrease in volume during constant pressure calculation

Hello, 
I am trying to do semiempirical constant pressure molecular dynamics simulation of water. I started with the correct volume of the water but volume decreases with each MD steps. Any suggestions where I have to pay more attention? I play with different external pressure but nothing works.

Thank you.

Bharat  
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