[CP2K-user] [CP2K:13546] IC-QMMM with single charge in front of a metal plane: open boundary corrections

[Katharina Doblhoff-Dier]

Dear Dorothea,
To break a complex problem down: Should I consider it a bug, that I get 
non-constant potentials in the plot of the hartree energies, when using MT 
or implicit BCs and that potential in the metal does not match 
EXT_POTENTIAL? (see plot below - also posted in the original question) Or 
is there a good reason for this behavior?

red:      IMPLICIT poissn solver with Neumann BC at z=0 and z=60 and 
>> homogeneous Dirichlet BC at z=30
>> green:  MT (Martyna-Tuckerman) poisson solver (shifted by 0.4V)
>> blue:    normal Ewald summation (shifted by 0.4V)
>>
>> [image: tmp3.png]
>>
>>
>>
>> Thank you for your help!
Best regards,
Katharina

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