[CP2K-user] [CP2K:22306] GTH-POTENTIAL ERROR in cp2k 2026.1

qier qier893 at gmail.com
Fri Jul 10 21:44:07 UTC 2026


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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