[CPMD-list] Energy components in PIMD

[Łukasz Walewski]

Dnia 2008-05-09, pią o godzinie 10:34 -0400, Axel Kohlmeyer pisze:
> lukasz,
> 
> here is the NC-input that was working well for me.

Dear Axel,

I repeated the simulation using your input
(http://bioexploratorium.pl/ljw/cpmd/nvt/axel/2mdnvt.inp) and I did not
get the adiabatic behavior - the EKINC drifts from around 0.004 Ha
initially to 0.008 Ha after 7ps
(http://bioexploratorium.pl/ljw/cpmd/nvt/axel/EKINC.png). - Did you run
the simulation for that long time ?

When I reduce the electron mass to 300 a.u. the drift is slower
(http://bioexploratorium.pl/ljw/cpmd/nvt/axel/EKINC-1.png) but reducing
e-mass seems to be a poor strategy since from some point I would have to
decrease also the time step which cancels the effect. It also seems to
me that it is impossible to achieve exact adiabaticity for my system.
The only thing I can dream of is minimizing the EKINC drift. Is there
any reasonable strategy to locate this minimum in the CPMD parameter
space (at least dt, e-mass) ? Does this happen for every real system or
is this only my case ?

Regards,
Lukasz