[CP2K-user] [CP2K:19064] Unexpected 0D wavelet errors at large vacuum

[Jürg Hutter]

Hi

it works for me (CP2K Trunk version)

  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    7.1     0.10459074       -83.0126092838 -8.30E+01
     2 OT DIIS     0.80E-01    7.0     0.07934045       -85.4719301173 -2.46E+00
     3 OT DIIS     0.80E-01    7.3     0.04237559       -86.5088026249 -1.04E+00
     4 OT DIIS     0.80E-01    7.3     0.02451275       -87.1588661747 -6.50E-01
     5 OT DIIS     0.80E-01    7.3     0.01463005       -87.2604337873 -1.02E-01
     6 OT DIIS     0.80E-01    7.3     0.00701148       -87.3511713376 -9.07E-02
     7 OT DIIS     0.80E-01    7.3     0.00477888       -87.3692546957 -1.81E-02
     8 OT DIIS     0.80E-01    7.3     0.00289219       -87.3773030540 -8.05E-03

This is running your input (removed the tabs and changed the file path).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Sent: Wednesday, July 5, 2023 2:57 PM
To: cp2k
Subject: Re: [CP2K:19064] Unexpected 0D wavelet errors at large vacuum

Just now, I also let CP2K print the atomic coordinates and the cell information so that I could visualize it in VMD to see if perhaps something goes wrong with reading in the structure. However, as you can see below, there is nothing wrong with the structure and there is ample vacuum space for the wavelet solver to work without throwing errors. I really don't understand how these errors occur for a structure which is essentially "over-qualified" for the wavelet method  with 10 Å vacuum on all sides... Is this perhaps a bug in the code behind the wavelet solver?
[3mppa-vac-10.png]

Best,
Léon
On Wednesday, 5 July 2023 at 14:07:38 UTC+2 Léon Luntadila Lufungula wrote:
Hi Jurg,

I still get the same errors when I alter the input as suggested, see the files in attachment. In which version did you do the calculation? My version of CP2K is 2023.1 and it seems to still throw errors even when altering the file as suggested.

Kind regards,
Léon

On Wednesday, 5 July 2023 at 13:57:53 UTC+2 Jürg Hutter wrote:
Hi

works for me. Only change was to set the CELL in the input file:

&CELL
ABC [angstrom] 25.000 25.000 25.000
PERIODIC NONE
&END CELL

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 1:41 PM
To: cp2k
Subject: Re: [CP2K:19060] Unexpected 0D wavelet errors at large vacuum

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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