[CP2K-user] [CP2K:17527] Re: VIBRATIONAL_ANALYSIS: Direction of normal modes

shreya singh shrsingh183 at gmail.com
Mon Aug 22 07:10:45 UTC 2022

And to add to above point.
For the case of periodic system e.g. a crystal structure, are the normal 
modes (or Hessian) calculated by assuming fixed cell parameters?
If no, then how can we obtain the change in cell parameters, corresponding 
to let's say a unit displacement along a given normal mode.
If yes, can we calculate the Hessian (and normal modes) by taking cell 
parameters not-fixed?


On Monday, August 22, 2022 at 12:33:58 PM UTC+5:30 shreya singh wrote:

> Dear CP2K users,
> What does the X,Y,Z components of the normal modes output obtained 
> corresponds to:
> (a) direction of lattice vectors, or (b) cartesian directions ?
> Regards
> Shreya

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