[DFTB-Plus-User] total energy increasing

Zhu Xi ustc0200 at gmail.com
Mon Feb 7 06:06:34 CET 2011

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


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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