[Pw_forum] 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