[ase-users] Thermochemistry with cp2k and ASE

[Tristan Maxson]

Have you tried to output the vibrational frequencies to look for any
imaginary modes?  You are likely at a structure that is not fully optimized
or at a saddle point.  You can try moving your adsorbate along the
imaginary mode to find the optimized geometry.

Thank you,
Tristan Maxson

On Sun, Jun 14, 2020 at 12:52 PM Hasan Al-Mahayni via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hi all,
>
> I am trying to run a gibbs free energy calculation (vibrational analysis)
> on an optimized copper slab with CO adsorbed on it. I get the
> following error:
>
> ValueError: Imaginary vibrational energies are present.
>
> I attached the python code(harmonic) and the xyz slab (optslab).
>
> Thanks,
>
> Hasan.
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20200614/0b74b262/attachment.html>