[CP2K-user] [CP2K:17841] Vibrational analisys

[Lucas Lodeiro]

Hello all,

I have a detailed doubt about the files and data printed for a vibrational
analysis. AFAIK, the calculation is done by numerical differentiation of
gradients (differentiation in both directions and average them) so for a
molecule with N atoms it needs 6N calculations, which is clearly printed in
the main output. Also, each replica/configurationn (6N) is computed and a
particular output is printed for each one.
Up to this point everything looks fine, but when I see the particular
replica output, there are 5 energy computations into the output... I would
expect just one.
Why is this happening? Am I missing something?

Regards - Lucas

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4PJ2SRWBZQG%2BHWT429C%3D%2BGY7WCAnrfZT2q6%3D%3DaMWgOPbPw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221011/4d0ba632/attachment.htm>