Specifiying point group of isolated system

Natalie Austin natalie... at gmail.com
Wed Mar 30 17:07:23 UTC 2016

Okay thanks for your help. I'll recreate my initial structure and see if 
that helps.


On Tuesday, March 29, 2016 at 8:29:51 PM UTC-4, S. Ling wrote:
> Hi
> 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.
> SL
> 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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