[Pw_forum] pressure at finite temperature.

Jiayu Dai daijiayu at nudt.edu.cn
Thu Nov 19 10:28:16 CET 2009

Dear users,

I met a problem when i calculated the pressure of the system at finite
temperature. The preesure is much lower than that of experiments. I searched in
the mailist of pwforum, and some body said the kinetic contribution of the
pressure should be added, but nobody answered. Is it true? Or in pwscf, the
pressure is only the pressure of electronic contribution using stress.f90? I
noticed there is a new parameter in dynamics.f90: press_new. It adds the
contribution of ions and virial, but it only used in NPT. 

Thanks a lot.


Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China

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