[CPMD-list] some questions about path integral molecular dynamics

[Chen Ying]

Dear all,

I want to do some path integral calculations in CPMD. First of all, if i use
STAGING or NORMAL MODES, is temperature scaling necessary in order to equilibrate
the system first? Or i can switch on thermostats directly after wavefunciton or
geometry optimization? In addition, I am really confused about DEBROGLIE term
according to manual, what's the temperature mean? Is there any rule of thumb to
set DEBROGLIE temperature?
  
Thanks in advance.


Best Regards

Chen Ying