[Pw_forum] question about nose-hoover thermostat-PWscf

[Veronica Muriel Sanchez]

Hello,

My name is Veronica Sanchez, I'm doing my PhD study on material science.
I want to perform a dynamic calculation using the Nose-Hoover thermostat
implemented in the Quantum Espresso code, using a Car-Parinello dynamic.

I read your question (and the answer) in the PWscf forum. I have the
same question as you did. You wrote this:


 "(2) fnosep
    As mentioned in the Doc/input_CP, fnosep means the oscillation freq. of
the nose thermostat. While in the Doc/INPUT.HOWTO, I was told
QNP=2*g*Kb/Omega^2, where Omega is the typical ionic frequency. Dose fnosep
and Omega represent the same thing?"

I know from the answer that is not the same, but I still don't know how to determine the fnosep parameter.
If you have understood how to do it, I will be very greatful if you can help me.

Thanks in advanced,
Best regards,

Verónica Sánchez