[CP2K-user] [CP2K:20269] Printing of displacements in CP2K output and .mol file

[Michael Fischer]

Dear CP2K Community,

A colleague of mine wants to use output from CP2K vibrational calculations 
as input for another programme to calculate neutron scattering spectra.
They asked me whether the printed displacements in the .mol file are 
normalised by mass or not. My understanding is that they are not 
normalised, but that the printed displacements (which are identical in the 
.log file and the .mol file) correspond to the actual magnitude of 
displacements.
Other codes like CASTEP print the eigenvectors, so one has to multiply by 
1/SQRT(*m*) to get the actual displacements. My assumption is that this 
multiplication is not required when using CP2K output, but it would be 
great if somebody with deeper knowledge could confirm.

Thank you and best regards,
Michael

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