[Pw_forum] Partial temperatures

[Antonio Tilocca]

Hi Jiri,

I would not worry too much about having different partial temperatures in
the initial stages of the CP run, especially if started from a
non-optimized configuration, where some species might be farther away from
equilibrium than others, and thus will move faster at the beginning.  The
partial temperatures will (should) eventually become closer to each other
and to the target temperature in the equilibrated sample.

Antonio Tilocca
UCL



>    3. Partial temperatures (Jiri Houska)

>Hello,
>please let me have one more question on cp.x. I noticed that when
>running a MD run (starting with zero velocities and
>far-from-equilibrium amorphous structure) using cp.x and nose
>thermostats, there are VERY different partial temperatures for
>individual kinds of atoms. This happens even when using an individual
>thermostat for each atom kind (nhptyp = 1). Please is there a known
>reason for that? Total temperature as well as nose controlling of
>energy of electrons are OK.
>Thanks a lot!
>Jiri Houska
>Department of Physics
>University of West Bohemia