[DFTB-Plus-User] total energy increasing

[Zhu Xi]

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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