[CP2K:1857] how to calculate dynamical matrix analytically and output it?

[Juerg Hutter]

Hi

there is no analytic Hessian (dynamical matrix) calclulation
possible in CP2K. Using finite differences you can calculate
the q=0 dynamical matrix.

regards

Juerg

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Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Wed, 11 Mar 2009, molecule wrote:

>
> hi dear,
>
> i want to calculate dynamical matrix for phonon.
> can it be done analytically with cp2k? how to output it?
>
> thanks,
> molecule
> >
>