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

[GENG YUAN]

Dear Pierre and Tiziano,

Thanks for your clarifications, I am now more clearer about the use of 
k-points and spgilb. So is it fine that I could still run simulations with 
the k-points setting (with the warning) if my results are consistent or 
reasonable? As we are currently considering two simulation protocols, one 
is running simulations with k-points, the other is running without 
k-points. 

Many thanks,
Sincerely,
Geng

在2021年2月23日星期二 UTC-5 上午11:44:54<tiz... at chem.uzh.ch> 写道：

> 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/ 
>
> On 2/20/21 10:51 AM, Pierre-André Cazade wrote: 
> > 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 
> > <
> 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 <yua... at gmail.com 
> > <mailto:yua... 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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>
> -- 
> Tiziano Müller 
> University of Zurich 
> Department of Chemistry 
> Winterthurerstrasse 190 
> CH-8057 Zürich 
>
> Tel: +41 44 63 54234 
> www.chem.uzh.ch 
> tiz... at chem.uzh.ch 
>
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