[DFTB-Plus-User] total energy increasing

[Zhu Xi]

sorry, the total energy I mean is E_total,  not just E_mermin.

Thanks

2011/2/7 Zhu Xi <ustc0200 at gmail.com>

> Hi All;
>
> When I doing a NVE simulation, I found the total energy (E-mermin) will
> increases, usually the friction will cause energy lose, why increase
> happens?
>
> another problem is, can DFTB only set the thermo bath in some part of the
> system?  for example, in a slab+molecule system, can I only set the thermo
> bath to the slab?
>
> Thanks
>
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