CP2K treating identical geometries differently

Matt W mattwa... at gmail.com
Fri Jun 9 00:52:57 UTC 2017


I don't think anyone will be able to provide much comment based on the 
information you have provided.

One thing that may be relevant, is that Quickstep uses a realspace grid 
that the charge density gets projected onto. If your molecule is not 
commensurate with the grid, then there could be slight differences in 
behaviour under the coordinate changes your made. If the planewave cutoff 
is converged, and the experiment properly designed, the differences should 
not be statistically significant.


On Thursday, June 8, 2017 at 8:28:50 PM UTC+1, Richard Edwards wrote:
> Hello,
> I have been running a nanocluster system which begins quasi-tetrahedral 
> and through molecular dynamics becomes chiral in nature.
> The trouble is that if I take said geometry and invert a set of the 
> coordinates (ie: x -> -x or similar) it does not act the same way to give 
> an enantiomer.
> Even more troubling is that if it take the geometry and invert 2 sets of 
> coordinates (ie: xy, xz, or yz) that results in the exact same geometry but 
> in a different space the system still does not act the same way.
> I have run it using multiple thermostats as well as with or without 
> dispersion forces but the problem persists. Has anyone had a similar 
> problem of understand they reason why this is being treated this way?
> Thanks, Richard Edwards
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