[CP2K-user] [CP2K:11250] Re: Visualizing & analyser softwar for inorganic molecule

[chaimaa Dahri]

Hi dear Martin,
Thanks for your help!
I Will try this out!!
Respectfully,
Chaimaa.

Le sam. 9 févr. 2019 à 18:07, M. Brehm <brehmin... at gmail.com> a écrit :

> 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
> time.
>
> 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
> system.
>
> Best regards,
> Martin
>
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