[CPMD-list] EHAM always increases in H-containing system

[Paul Fleurat-Lessard]

Dear Axel and CPMDers,

> you are not providing enough information to give specific
> recommendations. how did you come up with the values for
> EMASS (800.0) and TIMESTEP (3.0)? ...and particularly
> the NOSE ELECTRONS thermostat?
> 
> i would suggest to try again with NOSE ELECTRONS removed.
> without seeing any details of system size and so on, it
> is hard to guess, but your target value (0.008) looks rather 
> small to me, unless you have a very, very small system.
> 

Is there a way to estimate what should be the correct kinetic energy for 
the electrons ?

Regards,
Paul.

-- 
Fleurat-Lessard Paul, Lecturer  e-mail: Paul.Fleurat-Lessard at ens-lyon.fr
Laboratoire de Chimie
Ecole Normale Supérieure de Lyon              Tel: + 33 (0)4 72 72 81 54
46, Allée d'Italie                            Fax: + 33 (0)4 72 72 88 60
69364 Lyon Cedex 07