[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.
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
More information about the CP2K-user