[CP2K-user] What are the differences between running GEO_OPT and CELL_OPT?

[Konstantin Tamoev]

Hello everyone, 

so, I have a molecular structure that I want to optimize and I understand 
the procedure involving GEO_OPT to do so. In my case I have to care for 
periodicities along let's say the x-axis. For that purpose, I use VMD to 
approximate a simulation cell for my structure as tight fitting as 
possible, so that between periodic images of the structure (along x-axis) 
there is not much overlap or distance. 
Now, I assumed that by running CELL_OPT in a subsequent step I would get a 
better simulation cell which I could use in another GEO_OPT step to get 
more exact results. But judging from the output of the CELL_OPT I'm 
guessing that CELL_OPT also changes xyz coordinates of my structure, i.e. 
tries to optimize the structure?

Can someone explain to me the difference between the two (CELL- and 
GEO_OPT)? Maybe I just misunderstood what a cell optimization is. 

Regards,

Konstantin
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