[CP2K-user] [CP2K:22310] Re: GTH-POTENTIAL ERROR in cp2k 2026.1

[qier]

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.stein 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 <qier893 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.stein 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
> >>>
> >>> --
> >> You received this message because you are subscribed to the Google
> Groups
> >> "cp2k" group.
> >> To unsubscribe from this group and stop receiving emails from it, send
> an
> >> email to cp2k+unsubscribe at googlegroups.com.
> >> To view this discussion visit
> >>
> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com
> >> <
> https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer
> >
> >> .
> >>
> >
> > --
> > You received this message because you are subscribed to the Google
> Groups
> >"cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> an
> >email to cp2k+unsubscribe at googlegroups.com.
> > To view this discussion visit
> >
> https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit
> https://groups.google.com/d/msgid/cp2k/ximss-53294485%40cg5.fz-rossendorf.de
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAL_y3knU%3Dtbjzcvj%3DgV%3DS2MotqmA5415qw8fPV1F6D75gQUOxQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260711/79abad8e/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.TCF.wannier.inp
Type: application/octet-stream
Size: 2795 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260711/79abad8e/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NdCl_68870.out
Type: application/octet-stream
Size: 22372 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260711/79abad8e/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.sbatch
Type: application/octet-stream
Size: 926 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260711/79abad8e/attachment-0005.obj>