[CP2K-user] [CP2K:22309] Re: GTH-POTENTIAL ERROR in cp2k 2026.1

[Stein, Dr. Frederick]

Hi qier,
Thank you for the clarification. Just that we do not miss anything, could 
you send the full input file and the corresponding output file with CP2K 
2026.1 and version 7.1?
Best,
Frederick

Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <qier893 at gmail.com>:
> 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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