[CP2K:4832] how to have the temperature rise without decomposion?

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Dec 17 12:43:17 CET 2013


Hi

you can use constraints (e.g. bond constraints) or restraints.
Or you start directly at the high temperature, the code will 
sample velocities  from a Boltzmann distribution.

regards

Juerg Hutter

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Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Jj Ll 
Sent by: cp... at googlegroups.com
Date: 12/17/2013 08:34AM
Subject: [CP2K:4832] how to have the temperature rise without decomposion?

hello. 

I am a    graduate student.

want to use cp2k do something about termal decomposion at high temperature.



Now  met a problem,

first, i have to get the temperature rising , but how to maintain the substance without decomposion during the rise?


is there any module or parameter can help this?


thanks a lot !


best regards!

xianjin
  
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