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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6b7d8605-ef32-4393-9fff-c17dc1c06439n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6b7d8605-ef32-4393-9fff-c17dc1c06439n%40googlegroups.com</a>.