[Pw_forum] CP dynamics with Nose thermostat

Alexander Shaposhnikov shaposh at isp.nsc.ru
Mon Dec 12 16:09:43 CET 2005


Hello to all,

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. What is going on? What would be the best strategy
for performing CP dynamics with Nose thermostat activated?

Regards,
Alex





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