[CP2K-user] [CP2K:22314] Re: GTH-POTENTIAL ERROR in cp2k 2026.1

[Frederick Stein]

Still strange. What I would try is to take one of the regtests using 
GTH_POTENTIALS, copy it to your directory and modify it until you are at 
your requested INPUT. Then, we should be able to reconstruct what is going 
on.

qier schrieb am Samstag, 11. Juli 2026 um 23:25:11 UTC+2:

> yes, indeed I complied it myself. After running a regression test, seems 
> there is no errors ？
>
>
>
> On Sat, Jul 11, 2026 at 3:30 PM Frederick Stein <f.s... at hzdr.de> wrote:
>
>> Apparently, you compiled CP2K yourself. Have you run the regression test 
>> suite? If not, please do so. That is something which should be caught by 
>> the tests.
>>
>> qier schrieb am Samstag, 11. Juli 2026 um 20:13:05 UTC+2:
>>
>>> Sure. Frederick. Please see files attached include the .in, .out, and 
>>> the sbatch file used for directing the /data folder.
>>>
>>> Thanks!
>>>
>>> On Sat, Jul 11, 2026 at 10:44 AM Stein, Dr. Frederick <f.s... at hzdr.de> 
>>> wrote:
>>>
>>>> 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 <qie... 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.s... 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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