Missing basis sets in online database

[rashe...@gmail.com]

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

[Frederick Stein]

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...@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

[Thomas Kühne]

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 … 

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b8c3ebef-5fab-49fa-8cca-f036471e7173n%40googlegroups.com.
<BASIS_SET><cp2k.inp><GTH_POTENTIALS-05.07.13>

[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