[Pw_forum] temperature oscillations with nose' thermostat

[Konstantin Kudin]

 If these oscillations concern you, you could run with the Nose-Hoover
chains in CPV from the current CVS. With the chains the oscillations
are still present, however, the highs are lower and the lows are
higher. Thus the plot of temperature vs. time step looks way nicer!

 Kostya


--- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:

>   Dear users,
> I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> package) 
> of a solid assembled with cluster of gold.
> After reaching the electronic ground state i've started the dynamics 
> using nose' thermostat
> both on ions and electron, choosing the right thermostat frequencies 
> (for ions half the higher phonon frequency, for electrons 2/3 times
> the 
> higher phonon frequency).
> 
> During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K 
> 
> the temperature of the system  made big oscillations around 300K
> (even 
> of 200K!!).
> 
> Is it normal?? How can i reduce the width of these oscillations?
> 
> Best regards and thanks in advance.
> Massimiliano Bonomi.
> 
> -- 
> 
> Massimiliano Bonomi
> Dipartimento di Fisica, Università degli Studi di Milano  
> via Celoria, 16 - 20133 Milano, Italy
> ph. +39 02 50317 717
> e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
> 
> 
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