[CP2K-user] [CP2K:14801] Warning in cryssym: Symmetry library SPGLIB not available

[Pierre-André Cazade]

Dear Geng,

You compiled cp2k without spglib. This is the error message that you are
getting.

Initially, Spglib was used to build the k-point grid. It is used to
identify the space group of the system and build the smallest k-point grid
based on it. Spglib comes with such a feature. However, Spglib is not used,
in cp2k v8, to conserve the space group throughout the geometry (GEO_OPT or
CELL_OPT) optimization. This has changed in the last version of the
development version (v9) where the space group is conserved during
optimization. It is important to note that in neither version, the space
group symmetry is used to reduce the computational cost of energy and
forces evaluation.

Coming back to k-points, if you have issues with spglib, you can use the
keyword "SYMMETRY F". This will disable the reduction of the number of
k-points based on symmetry and the call to spglib:
https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html

Finally, as a user, I would recommend you not to use k-points. Many
features are not compatible with them in cp2k, and they provide
inconsistent results. Use a supercell instead. In both the cell  and
topology sections use the keyword MULTIPLE_UNIT_CELL to do so.

Regards,
Pierre


On Sat, Feb 20, 2021 at 12:12 AM GENG YUAN <yuange... at gmail.com> wrote:

> Dear CP2K users,
>
> I am currently performing some geometry optimizations for my metallic
> systems. There is one warning message on my output file although my
> simulations successfully completed with the geometry optimization
> completed. Below is the warning detail:
> **** WARNING in cryssym. F : 163 : : Symmetry library SPGLIB not available
> ****
> I tried to search and what I know now is the Spglib is a library for
> finding and handling crystal symmetries written in C. Another thing I
> notice is that this warning is related to the KPOINT setting. All my
> simulations with KPOINT setting have this warning, while this warning is
> gone for my simulations without KPOINT setting.
> So my questions are: Why is this warning shown in my output file, is my
> KPOINT setting wrong? Will it affect the final energy results and how could
> I get rid of this warning if my simulations still need KPOINT settting. I
> have attached my input file here for your reference, any suggestions are
> welcome!
>
> Many thanks in advance and have a nice weekend!
> Sincerely,
> Geng
>
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