[CP2K-user] [CP2K:17539] Re: VIBRATIONAL_ANALYSIS: Direction of normal modes

shreya singh shrsingh183 at gmail.com
Wed Aug 24 07:51:41 UTC 2022

Dear users,
A gentle request to have a re-look at my query.

On Monday, August 22, 2022 at 12:40:45 PM UTC+5:30 shreya singh wrote:

> 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?
> Regards
> Shreya
> 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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