[CP2K-user] [CP2K:22312] Re: GTH-POTENTIAL ERROR in cp2k 2026.1

[qier]

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.stein 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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