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.<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">qier schrieb am Samstag, 11. Juli 2026 um 23:25:11 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto">yes, indeed I complied it myself. After running a regression test, seems there is no errors ？<br></div><div dir="auto"><br></div><div dir="auto"><div><img src="https://groups.google.com/group/cp2k/attach/a0aad4b9fb5d/56E15DAE-6875-4AFF-AEC6-D49007F74EFA.jpeg?part=0.1&view=1" style="max-width:100%"></div><br></div><div><br><div class="gmail_quote"></div></div><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jul 11, 2026 at 3:30 PM Frederick Stein <<a href data-email-masked rel="nofollow">f.s...@hzdr.de</a>> wrote:<br></div></div></div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">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.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">qier schrieb am Samstag, 11. Juli 2026 um 20:13:05 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div dir="ltr">Sure. Frederick. Please see files attached include the .in, .out, and the sbatch file used for directing the /data folder.<div><br></div><div>Thanks!</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jul 11, 2026 at 10:44 AM Stein, Dr. Frederick <<a rel="nofollow">f.s...@hzdr.de</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">Hi qier,<br>
Thank you for the clarification. Just that we do not miss anything, could <br>
you send the full input file and the corresponding output file with CP2K <br>
2026.1 and version 7.1?<br>
Best,<br>
Frederick<br>
<br></blockquote></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)">
Am Sat, 11 Jul 2026 09:30:15 -0400 schrieb qier <<a rel="nofollow">qie...@gmail.com</a>>:<br>
> Hi Frederick,<br>
> Thanks for taking time to reply to my questions. Sorry about the typo. They<br>
> are all GTH_POTENTIALS in the input file. I tried the two suggestions your<br>
> have provided:<br>
> <br>
> 1.copy the file into working directory and change the POTENTIAL_FILE_NAME<br>
> ./GTH_POTENTIALS<br>
> I got error like:<br>
> [image: Screenshot 2026-07-11 at 8.51.47 AM.png]<br>
> <br>
> 2.Pass the data directory by calling `export<br>
> CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input file<br>
> I still got error like:<br>
> [image: Screenshot 2026-07-11 at 8.58.10 AM.png]<br>
> <br>
> I also tried to assign a different O potential like GTH-PB-q6 or<br>
> GTH-BLYP-q6, and the error is similar to the O potential not found.<br>
> <br>
> Since this exact input file worked for cp2k 7.1 in a different HPC cluster,<br>
> I am going to compile the 7.1 version and see what happens, unless you have<br>
> other suggestions.<br>
> Best,<br>
> qier<br>
> <br>
> On Sat, Jul 11, 2026 at 4:21 AM Frederick Stein <<a rel="nofollow">f.s...@hzdr.de</a>> wrote:<br>
> <br>
>> Dear qier,<br>
>> Did you double-check the spelling of the files. I am asking because you<br>
>> used at least four different spellings of the same file. Can you also try<br>
>> what happens if you copy the file into your working directory and change<br>
>> the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data<br>
>> directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop<br>
>> the path in your input file.<br>
>> Best,<br>
>> Frederick<br>
>><br>
>> qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:<br>
>><br>
>>> Hello all,<br>
>>><br>
>>> I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked<br>
>>> before. However it keep showing error of:<br>
>>><br>
>>> The requested atomic potential <GTH-PBE-q6> for element <O> was not *<br>
>>><br>
>>> * \___/ found in the potential file<br>
>>><br>
>>><br>
>>> I have checked the GTH-POTENTIAL file and O is there, and format is<br>
>>> correct. I even removed O and it will show error for the next element not<br>
>>> found. not sure why. I also copied the new GTH-POTENTAIL file from the data<br>
>>> folder, but did not resolve this error. Any advise will be helpful! Here is<br>
>>> more information on how that part is set up:<br>
>>><br>
>>><br>
>>> POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS<br>
>>><br>
>>><br>
>>> &KIND O<br>
>>><br>
>>> BASIS_SET DZVP-MOLOPT-SR-GTH<br>
>>><br>
>>> POTENTIAL GTH-PBE-q6<br>
>>><br>
>>> &END KIND<br>
>>><br>
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