[CP2K-user] [CP2K:19060] Unexpected 0D wavelet errors at large vacuum

[Léon Luntadila Lufungula]

Hi Jurg,

Thanks for the tip, but I already tried this and it didn't work. I have 
tried once more and the results are in attachment... Any other suggestions?

Best,
Léon

On Wednesday, 5 July 2023 at 13:03:51 UTC+2 Jürg Hutter wrote:

> Hi
>
> add center coordinates to your Topolgy section
>
> &TOPOLOGY
> COORD_FILE_NAME mol.cif
> COORD_FILE_FORMAT cif
> &CENTER_COORDINATES
> &END
> &END TOPOLOGY
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Léon 
> Luntadila Lufungula <Leon.luntad... at uantwerpen.be>
> Sent: Wednesday, July 5, 2023 12:03 PM
> To: cp2k
> Subject: [CP2K:19057] Unexpected 0D wavelet errors at large vacuum
>
> 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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