Dear Pierre and Tiziano,<div> </div><div>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. </div><div> </div><div>Many thanks,</div><div>Sincerely,</div><div>Geng <div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年2月23日星期二 UTC-5 上午11:44:54&...@chem.uzh.ch> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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] <a href="https://github.com/cp2k/cp2k/blob/9e72863af27f901e325a68031569daed26b32cda/src/cryssym.F#L255-L303" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/blob/9e72863af27f901e325a68031569daed26b32cda/src/cryssym.F%23L255-L303&source=gmail&ust=1614185379137000&usg=AFQjCNEycX550igRpj9v2oJaOZsL4Ac3ZA">https://github.com/cp2k/cp2k/blob/9e72863af27f901e325a68031569daed26b32cda/src/cryssym.F#L255-L303</a> [2] <a href="https://github.com/cp2k/cp2k/issues/225" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/issues/225&source=gmail&ust=1614185379137000&usg=AFQjCNFskZcXdezy0GqUgdtrkL9iASCFnQ">https://github.com/cp2k/cp2k/issues/225</a> [3] <a href="https://github.com/cp2k/cp2k/issues/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/issues/&source=gmail&ust=1614185379137000&usg=AFQjCNEknazYLXc-Jc99-ZTFEpQc_yYQ5g">https://github.com/cp2k/cp2k/issues/</a> 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: > <a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html&source=gmail&ust=1614185379137000&usg=AFQjCNH04IRI05I5s8Ht5cPH1IxZdk71Hg">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html</a> > <<a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html&source=gmail&ust=1614185379138000&usg=AFQjCNEgH8dyRO9qd6evnPXXQ8AHeJSQpw">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html</a>> > > 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 <<a href="" data-email-masked="" rel="nofollow">yua...@gmail.com</a> > <mailto:<a href="" data-email-masked="" rel="nofollow">yua...@gmail.com</a>>> 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 > > -- > 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 <a href="" data-email-masked="" rel="nofollow">cp...@googlegroups.com</a> > <mailto:<a href="" data-email-masked="" rel="nofollow">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%2540googlegroups.com&source=gmail&ust=1614185379138000&usg=AFQjCNHFhdq76A0Ch9ITChGGJfmMdRDa8Q">https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%40googlegroups.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1614185379138000&usg=AFQjCNFJcWRsIo59W6LOcrk9BS9n-b4Kyg">https://groups.google.com/d/msgid/cp2k/b4437744-a691-4841-bbe2-34fc7fd64855n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. > > -- > 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 <a href="" data-email-masked="" rel="nofollow">cp...@googlegroups.com</a> > <mailto:<a href="" data-email-masked="" rel="nofollow">cp...@googlegroups.com</a>>. > To view this discussion on the web visit > <a href="https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%40mail.gmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%2540mail.gmail.com&source=gmail&ust=1614185379138000&usg=AFQjCNGKmi1o0d2ddo4mtnWiFAu8UqnvIg">https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%40mail.gmail.com</a> > <<a href="https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%2540mail.gmail.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1614185379138000&usg=AFQjCNGJdh9T7ywc-9wnbOU5da9CDLD24Q">https://groups.google.com/d/msgid/cp2k/CAFnf9goHrDu9y4HFyFkuNQbukv43aqy3gwWAckgzO1pTaXcf8w%40mail.gmail.com?utm_medium=email&utm_source=footer</a>>. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://www.chem.uzh.ch&source=gmail&ust=1614185379138000&usg=AFQjCNGYsmk6uRGYR8a1TP5yG4D5t9Rw2Q">www.chem.uzh.ch</a> <a href="" data-email-masked="" rel="nofollow">tiz...@chem.uzh.ch</a> </blockquote></div></div>