[CP2K-user] Bulk Copper CELL_OPT oscillating

[Matt W]

Hello Stacey,

I suspect your cutoff is too small. It would also help to use a reference 
cell to stop the FFT grids swapping as the box size changes.

Some hints in this exercise 
<https://www.cp2k.org/exercises:2016_summer_school:geometry_and_cell_optimization>

Matt

On Monday, March 18, 2019 at 2:26:25 PM UTC, mdsim... at gmail.com wrote:
>
> Hello,
>
> I am attempting to optimize a copper cell (CP2K v. 6.1) using LBFGS.  
> It'll get to the 7th optimization step and then it seems like it's just 
> oscillating.  I've attached my input and the output files.  Any suggestions?
>
> Thanks,
> Stacey
>
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