[CP2K-user] [CP2K:14129] Bulk phase vibrational spectra

Lucas Lodeiro eluni... at gmail.com
Wed Oct 28 19:21:52 UTC 2020

Hi sumit,

To know if a MD is equilibrated, you have to check the .ener file, plotting
the temperature, energies and conserved quantity against  time or step
I do not know if you will use the same computer for the 60000 steps
production dynamic... but, check it, because yo need 5 minutes per step,
then 60000 frames need more than 200 days.

Another thing is, if you want to compute the density of vibrational states
(power spectra), you just need the .xyz file and the .vel file. If you want
to compute the IR spectra, you need to save the density for each step (many
GB), the bbq format created by Brehm is necessary to manage those files,
and travis is necessary to compute te spectra.

Regards - Lucas Lodeiro

El mié., 28 oct. 2020 a las 7:05, sumit agrawal (<sumitag... at gmail.com>)

> 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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