[CP2K-user] [CP2K:20413] Missing basis sets in online database

[Frederick Stein]

Dear eftrsd,
Your input file contains tabs, please replace them with spaces (`sed -i 
"s/\t/ /g" cp2k.inp`). Beware that starting from version 8.1, the keyword 
MAP_CONSISTENT is not available anymore and has to be removed (its behavior 
became the default). With these changes, I can run your input file with the 
development version. You should set EPS_SCF in your OUTER_SCF section to 
${SCF_CONV}  
As a next step, optimize EPS_DEFAULT, CUTOFF and EPS_SCF.
Please ensure that you provide correct periodicities. To me, it appears as 
if you want to simulate a fullerene molecule for which you should set 
PERIODICITY NONE in the CELL and the PERIODIC sections (default: XYZ=3D 
periodic).
HTH,
Frederick


Thomas Kühne schrieb am Mittwoch, 3. Juli 2024 um 13:45:02 UTC+2:

> Dear eftrsd, 
>
> the website is accessing the files within cp2K/data. The correct 
> one for the particular basis set you are requesting is:  
> https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT
> Therein the TZV2PX-MOLOPT-GTH-q4 for carbs is present. 
>
> Best, 
> Thomas Kühne
>
> P.S. BTW, I am also able to retrieve the correct basis sets and PPs 
> also vie Pierre Beaujean’s website … 
>
> Am 03.07.2024 um 12:56 schrieb rashe... at gmail.com <rashe... at gmail.com>:
>
> Hi Frederick,
>
> Thanks for your response. Actually, the 7.1 and 9.1 versions are the only 
> available options on the HPC that I can use currently. I am actually having 
> trouble running a job on this HPC. So I would appreciate it a lot if 
> someone ran the attached job oon their hardware and let me know if the run 
> was successful. 
>
> Thanks,
> eftrsd
>
> On Wednesday, July 3, 2024 at 11:09:09 AM UTC+3 Frederick Stein wrote:
>
>> Dear eftrsd,
>> I have never heard of this page before but if you mean the parameters for 
>> Carbon, then I am able to find them there. I am sure that you are able to 
>> find the parameters in the data directory (compare the current 
>> https://github.com/cp2k/cp2k/tree/master/data) of your CP2K installation.
>> Anyways, is there a specific reason to stick to such an old version 
>> released 5 years ago? The current release is 2024.1.
>> Best,
>> Frederick
>>
>> rashe... at gmail.com schrieb am Dienstag, 2. Juli 2024 um 18:17:08 UTC+2:
>>
>>> Hello,
>>>
>>> Sometime ago, I used cp2k version 2.6 with the basis set 
>>> *TZV2PX-MOLOPT-GTH-q4* with the potential *GTH-PBE-q4*. I am now 
>>> preparing cp2k files to be used in version 7.1, however, I cannot find this 
>>> basis set in the updated data files found here:
>>>
>>> https://cp2k-basis.pierrebeaujean.net/
>>>
>>> Has it been renamed? Can I still use the older data files with the newer 
>>> cp2k versions?
>>>
>>> Thanks
>>> eftrsd
>>>
>>
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> <BASIS_SET><cp2k.inp><GTH_POTENTIALS-05.07.13>
>
>
>

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