[CP2K-user] [CP2K:11248] Re: Visualizing & analyser softwar for inorganic molecule

M. Brehm brehmin... at gmail.com
Sat Feb 9 17:07:47 UTC 2019

Well, it depends on your system (as explained in the tutorial). If your 
system is composed of single atoms (such as metals, or simple salts like 
sodium chloride), it will indeed not work with TRAVIS. We are still working 
on an implementation which covers these cases. But it will take some more 

If, however, your system consists of inorganic molecules or ions (such as 
nitrate, sulphate, etc.), you will be able to see at least the 
intramolecular modes in the spectra from TRAVIS. But all intermolecular 
modes (most bands below 500 cm^-1) will still be missing.

I don't know any program which will give you IR/Raman spectra of simple 
inorganic compounds based on AIMD, sorry. You might compute the Berry phase 
dipole moment of the whole system with CP2k (using keyword 
FORCE_EVAL%DFT%PRINT%MOMENTS), write a small script which removes the jumps 
in Berry dipole moment (as it is only defined as modulus of a constant), 
and then autocorrelate and Fourier transform the resulting dipole time 
series by yourself. This should give the infrared spectrum of the whole 

Best regards,
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