[Pw_forum] Ionic temperature control

[sbraccia carlo]

Dear Gana,

Nose thermostat is not implemented in the pwscf code whereas it is in 
both the CP codes of the espresso package. PWscf implements a simple 
velocity rescaling (it is coded in the routine PW/dynamics.f90, where 
you can find also some instructions on how to use it) whose control 
variables are described in the Doc/INPUT_PW file.

If you absolutely need the nose-hoover thermostat and if you have a 
routine that implements it (as those typically used in classical MD 
codes), I'll try to include it in the pwscf.

Best,

carlo

Gana Natarajan wrote:
> Dear Authors,
> 
> Could you please clarify whether the Nose thermostat and velocity 
> rescaling features in PWSCF 2.1 are working or let me know if it will be
> possible to get them to work.
> I need these to create a glass using the melt and quench MD method, but I
> don't wish to use the Car-Parrinello dynamics found in CP or FPMD.
> 
> Thanks,
> 
> Gana
> 
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 
> 
> Gana Natarajan
> Ph. D Student
> Amorphous Materials Group Department of Chemistry
> Lensfield Road
> Cambridge CB2 1EW
> United Kingdom
> Tel: +44 -(01223) 336 532
> Fax: +44- (01223) 336 362
> 
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