[CP2K:5512] Fwd: Vibrational analysis - eigen vectors

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jul 16 08:48:08 UTC 2014


normal modes output is in Cartesian coordinates. You have to check
orthogonality in the mass-weighted metric.


Juerg Hutter 
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Sandeep Kumar Reddy 
Sent by: cp... at googlegroups.com
Date: 07/15/2014 10:09AM
Subject: [CP2K:5512] Fwd: Vibrational analysis - eigen vectors

Dear all,
               I would like to project atomic velocities on eigen vectors. I expect the eigen vectors calculated from the mass-weighted hessian matrix should be orthogonal. But, from the output of cp2k, the eigen vectors do not satisfy orthogonality condition. Could somebody help me to understand this? Thanks.  

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