[CP2K-user] Issues with tight binding methods

[Maxime Van den Bossche]

Dear Pierre,

I don't know about the effect of dispersion, but this "3ob" parameter set 
is definitely supposed to be used with charge self-consistency. To get the 
SCC cycle to converge, usually only the DIRECT_P_MIXING method works here, 
and with this setting I indeed get good convergence (see attached input 
file, slightly modified from what you sent).

Also the DFTB regtests only feature this mixing method, so I presume the 
other methods like BROYDEN_MIXING don't work well with the current 
implementation of DFTB in cp2k. I don't think this is explicitly documented 
somewhere.

best,
Maxime
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