[CP2K-user] [CP2K:21765] Single point energy diverges in large box, but converges in smaller box? P_Mix problem?

[Andreas Döll]

Hallo,

I want to calculate RESP charges for a COF structure with pbc in x and y 
direction. For ease I put vacuum on top to get the charges of a singular 
layer. This procedure worked out for another structure with 66 atoms. 

For this structure which has 132 atoms, the single point energy calculation 
FAILS! The energy quickly diverges if I consider a large box in z 
direction, but converges if I have a smaller box. What is the reason for 
that? At the P_Mix step it diverges, I cannot even get to DIIS minimizer!

I have attached the input file resp.inp, the only thing changed between 
runs is the cell in z direction from 16 A to 10 A as well as the xyz 
structure and the output for the large cell. The working output.dat is also 
attached. Note again that the only thing which I changed is the smaller 
cell.

Any input is appreciated, as I do not understand why the cell size makes 
the energy diverge!

Sincerely, 
Andreas Doell

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