Dear Pierre,
thanks for chiming it, but to clarify for the KP-related statements:
* spglib is not needed to build the k-point grid [1]
* spglib is used to reduce the number of k-points by considering the
time-reversal symmetry (when FULL_GRID is .FALSE. and SYMMETRY is .TRUE.)
* it could be used, but this is not implemented yet, to reduce the
number of k-points further by considering the space group
* correct, some features are not yet implemented for KPs [2]
Yet, we consider KP to be ready for general use (within the
aforementioned limits). If you find inconsistent results, please get in
contact with us, either by opening an issue on [3] or email.
Best regards,
Tiziano
[1]
https://github.com/cp2k/cp2k/blob/9e72863af27f901e325a68031569daed26b32cda/src/cryssym.F#L255-L303
[2]
https://github.com/cp2k/cp2k/issues/225
[3]
https://github.com/cp2k/cp2k/issues/
> **** 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
>
> --
> 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+uns...@googlegroups.com
> <mailto:
cp2k+uns...@googlegroups.com>.
> <
https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%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+uns...@googlegroups.com
> <mailto:
cp2k+uns...@googlegroups.com>.
> To view this discussion on the web visit
>
https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%40mail.gmail.com
> <
https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich
Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch