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

[qier]

Hi Frederick,
Thanks for taking time to reply to my questions. Sorry about the typo. They
are all GTH_POTENTIALS in the input file. I tried the two suggestions your
have provided:

1.copy the file into working directory and change the POTENTIAL_FILE_NAME
./GTH_POTENTIALS
I got error like:
[image: Screenshot 2026-07-11 at 8.51.47 AM.png]

2.Pass the data directory by calling `export
CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input file
I still got error like:
[image: Screenshot 2026-07-11 at 8.58.10 AM.png]

I also tried to assign a different O potential like GTH-PB-q6 or
GTH-BLYP-q6,  and the error is similar to the O potential not found.

Since this exact input file worked for cp2k 7.1 in a different HPC cluster,
I am going to compile the 7.1 version and see what happens, unless you have
other suggestions.
Best,
qier

On Sat, Jul 11, 2026 at 4:21 AM Frederick Stein <f.stein at hzdr.de> wrote:

> 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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