[CP2K:9933] Problematic DFTB geometry optimization

[Maxime Van den Bossche]

OK, I've noticed that the repulsive energy
of the initial structure in the above example
is different in CP2K and DFTB (5.2533030486
and 5.3189364428 Ha, respectively), so I've
now looked at a simpler structure (linear 
TiO2 chains) to see where that difference
is coming from.

I've appended a slide showing the results
for various chain structures, which seem to
indicate that certain pairs are missing from the
repulsive energy sum in CP2K. Is this a bug
in the code, or must this be handled through
the input somehow? I've also attached the 
CP2K in- and output files for the (N=1, L=5) 
case of the overview.

/Maxime

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