[CP2K-user] Bulk phase vibrational spectra

[sumit agrawal]

Hii,

I am trying to calculate bulk phase vibrational spectra, for this I am
following a tutorial given on cp2k site. I use input files which are given
on "brehm-research.de/files/spec_tutorial_2018.pdf".
I have done "massive equilibration (2000 steps, 1ps) and global
equilibration (5000 steps, 2.5ps)" for a given coordinate file. I just want
to calculate IR spectra. So for this should i need to perform a
production run (60000 steps, 30ps) ?.

I have one more question: I am attaching the input and out file for both
the calculations. Did my jobs converge?

Thanks,
sumit
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