[CP2K-user] [CP2K:19057] Unexpected 0D wavelet errors at large vacuum

[Léon Luntadila Lufungula]

Hi all,

I have a quick question regarding the 0D wavelet solver. I tried using it 
to calculate the energy of an isolated molecule and noticed some weird 
behaviour regarding the vacuum padding. At 2.5 Å vacuum around the 
molecule, I got an error saying "density non-zero on the edges of the unit 
cell: wrong results in WAVELET solver", so I increased the vacuum to 5 Å 
and this suppressed the error message. I wanted to see the effect of the 
vacuum on the energy so I also increased the vacuum to compare the 
energies. At 7.5 Å it all worked as expected, but then at 10 Å I again get 
errors stating that the density is non-zero at the edges, even when I 
include CENTER_COORDINATES. Can someone explain why this is happening? It 
seems very counterintuitive as it is exactly the same molecule and the only 
difference is that the vacuum padding around the molecule has increased...

The outputs for 5, 7.5 and 10 Å are in attachment. The one with 2.5 Å, I 
seem to have deleted already as it resulting in the errors stated above.

Best,
Léon

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