[CP2K-user] [CP2K:18764] VIBRATIONAL ANALYSIS

[Hana]

Hello,

I am trying to obtain the normal modes of my gaseous system which contains 
a molecule (N atoms). First I optimize the geometry of my system with a 
MAX_FORCE threshold of 0.0005. Second, in a further calculation, I use the 
following setting:

&VIBRATIONAL_ANALYSIS
  INTENSITIES
  NPROC_REP 256
  DX 0.001
  &PRINT
    &PROGRAM_RUN_INFO ON
    &END
  &END
&END

I get 3N frequency modes all of which are nonzero. However, I expect the 
analysis to exclude the rotation and translation and return zeros for the 
first six modes. Is there any explanation for this? Here is the output 
(cm^-1) for the first six modes: 26.89, 30.12, 36.90, 55.93, 68.51, 90.65

Thanks!

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