[CP2K-user] [CP2K:19067] Unexpected 0D wavelet errors at large vacuum

[Léon Luntadila Lufungula]

P.S. I just tried the 2022.1 version on our HPC centre and this also gives 
the same errors. So it is not a bug introduced in version 2023.1.

On Wednesday, 5 July 2023 at 15:23:13 UTC+2 Léon Luntadila Lufungula wrote:

> Hi Jurg,
>
> I guess it's a bug in the 2023.1 version then, because I also just tested 
> the most recent pre-compiled binary (
> https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp) 
> and it still gives the same errors:
>
> [image: pre-compiled binary.png]
>
> Is a new version (2023.2) coming anytime soon perhaps? I tried compiling 
> the trunk earlier this week after you fixed the CIF parser, both through 
> cloning the Master from Git and using the tarball, but got errors during 
> compilation... I'm going on vacation tomorrow but after I return I'll give 
> it another try or if a newer version has released by then I'll try that and 
> convince the HPC centre to install it.
>
> Best,
> Léon
>
> On Wednesday, 5 July 2023 at 15:03:44 UTC+2 Jürg Hutter wrote:
>
>> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Léon 
>> Luntadila Lufungula <Leon.luntad... 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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