[CP2K:2815] DIPOLE for IR

Juerg Hutter hut... at pci.uzh.ch
Tue Aug 24 10:51:58 UTC 2010

> Dear all
> I calculated TOTAL_DIPOLE and MOMENTS at the same time (MD).
> Calculating IR with these two diferent types of dipoles by fourier
> (modified inputfile format by myself)  in CPMD.  I got two diferent
> shapes of IR spectrum. The spectrum with TOTAL_DIPOLE seems
> good.
> Could anyone tell me the difference between TOTAL_DIPOLE,
> MOMENTS, and MOLECULAR_DIPOLES? and which one is
> suitable?

TOTAL_DIPOLE calculates the dipole moment of the complete unit cell.
MOMENTS calculates dipoles, quadrupoles, etc also for the complete system.
MOLECULAR_DIPOLES uses Wannier functions to do a molecular charge 
separation and then calculates dipoles for each molecule.

All methods are suitable for their specific tasks. What you need and what
went wrong cannot be said without further information.



> Regards,
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