[QE-users] CPMD simulation at given pressure and temperature

[LEUNG Clarence]

Dear QE users,


I want to use the cp.x to simulate the gas molecules desorb from surface at given temperature and pressure.

I set the temperature at 300 by

  ion_dynamics='verlet',
  ion_temperature='nose',
  tempw=300,
this is ok.

But when I set the pressure, it will stop with any error.

tabps= .true. ,
/
&PRESS_AI
abivol=.true. ,
P_ext = 0.01,
/

P.s. I use 5.3 version


Thanks.
Clarence
City University of Hong Kong
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