[CPMD-list] TEMPCONTROL ELECTRONS

[Eduard Schreiner]

On Tuesday 29 November 2005 12:12, Younes Ansari wrote:
> Dear CPMD-list:
>   As I know the TEMPCONTROL ELECTRONS is the fictitious kinetic energy of
> the electrons in (a.u.). Would you please tell me which is the best way to
> find a credible value for the system.
>
>
> ---------------------------------
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Hey Younes,
in order to find a value for the electronic temperature you can thermostat at, 
you could do a nonthermostatted CPMD using a short time step, say 2 au,
and see what is the native electronic kinetic energy. Then use that as the 
target temperature.
Why do you want to use TEMPCONTROL instead of  NOSE ELECTRONS?


Eddi