[Pw_forum] CP dynamics with Nose thermostat

[Paolo Giannozzi]

On Monday 12 December 2005 16:09, Alexander Shaposhnikov wrote:

> i am trying to make CP dynamics for the Si slab  with 144 Si atoms.
> I use Nose thermostat and "tempw" = 300K. However, after some
> relaxation, ionic temperature reaches  ~500K and oscillates around.

this is the correct behaviour: the Nose' thermostat may lead to large
temperature oscillations. See this message and the related thread:

http://www.democritos.it/pipermail/pw_forum/2005-June/002549.html

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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