[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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