[DFTB-Plus-User] total energy increasing

Zhu Xi ustc0200 at gmail.com
Mon Feb 7 06:04:43 CET 2011

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

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?

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