Specifiying point group of isolated system

S. Ling lsl.m... at gmail.com
Wed Mar 30 00:29:50 UTC 2016


CP2K does not use symmetry in geometry optimisation, so it is impossible to 
constrain the geometry of an isolated structure to a particular point group 
symmetry. In your case, if you provide an initial geometry with your 
desired point group symmetry plus good bond lengths and angles, and the 
structure is indeed a local minimum or global minimum on the potential 
energy surface, then most likely the geometry optimisation will converge 
very fast and you will obtain an optimised structure of which the geometry 
is close to your desired point group symmetry. The deformation of the 
structure during your geometry optimisation may indicate that your initial 
structure is not very good, i.e. there is another local minimum nearby with 
a lower symmetry.


On Tuesday, March 29, 2016 at 4:40:55 PM UTC+1, Natalie Austin wrote:
> Hello,
> The structure I am investigating is not the most stable isomer of the type 
> of system I'm looking at, as a consequence during the optimization process, 
> the structure starts to deform. I wanted to know if it is possible to 
> constrain the point group symmetry of an isolated structure in a 
> nonperiodic box in CP2K?
> Natalie
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