Specifiying point group of isolated system

Natalie Austin natalie... at gmail.com
Tue Mar 29 15:40:55 UTC 2016


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?

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