[CP2K:2656] Re: Looking for zero frequencies

carlo antonio pignedoli c.pig... at gmail.com
Fri Apr 9 17:49:00 CEST 2010


Dear An I assume your structure is carefully minimized
otherwise forget about getting the three translation 0 eigenvalues.


On Fri, Apr 9, 2010 at 5:46 PM, An Ghysels <an.gh... at gmail.com> wrote:
> Hi Teo,
>
> I checked the numerical differentiation step by doing a force field
> calculation for the diamond structure, where any QM related noise is
> absent. The step size was 0.01 and I got zeros of the order of 0.1
> cm-1. Therefore I concluded it is not the step size which is causing
> the absence of nice zeros.
>
> An
>
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