[CP2K-user] [CP2K:22308] Re: GTH-POTENTIAL ERROR in cp2k 2026.1

[Frederick Stein]

Dear qier,
Did you double-check the spelling of the files. I am asking because you 
used at least four different spellings of the same file. Can you also try 
what happens if you copy the file into your working directory and change 
the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data 
directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop 
the path in your input file.
Best,
Frederick

qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:

> Hello all,
>
> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked 
> before. However it keep showing error of:
>
> The requested atomic potential <GTH-PBE-q6> for element <O> was not *
>
>  *  \___/                       found in the potential file
>
>
>
> I have checked the GTH-POTENTIAL file and O is there, and format is 
> correct. I even removed O and it will show error for the next element not 
> found. not sure why. I also copied the new GTH-POTENTAIL file from the data 
> folder, but did not resolve this error. Any advise will be helpful! Here is 
> more information on how that part is set up:
>
>
> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS
>
>
>
>    &KIND O
>
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>
>       POTENTIAL GTH-PBE-q6
>
>     &END KIND
>
>

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