[Pw_forum] ionic temperature in CP

[Jin Qu]

Hi All

I am a new user of cp module and I have some questions about running a CPMD
simulation and using cppp.x.

1. I tried to run a CPMD job with 33 water molecules in a 1*1*1 nm3 box.
After minimizing the electrons and ions to their ground states, I started
'verlet' dynamics as mentioned in QE user guide, without setting tempw
,fnosep and ion_temperature. The tempp value (ionic temperature) directly
went up to more than 4000 and continued increasing. Did that make sense?
Shall I turn on temperature controlling at the same time I started verlet
dynamics? I suppose the system should oscillate around 0K if it has been
minimized. Or is it because I started the system with a random molecule
distribution?

2. I have defined atom species as:

  atomic_number(1) = 1,
  atomic_number(2) = 8,

in cppp input file.However in all generated files (out/axsf/pdb) all the
atoms are still recognized as 'H'. What should I do with that?

many thanks

Jin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130413/f959ea2c/attachment.html>