[CP2K-user] Zeolite structure and cutoff not converging

[Carlos Bornes]

Hi there,

I'm quite new to CP2K, I've decided to move from the 'HOW TO' examples from 
CP2K's website and apply what I've learn in the materials of my research 
but I got stuck both in the optimization of the Cutoff and the Geom Opt. I 
started by replacing one of the Si atoms by and Al atom and adding a H 
close to the Al.
I've tried to optimize optimize the Cutoff while Real Cutoff = 60 but it 
seems that the energy does not converge.

After that I've decided to move one with Cuttoff=300 and Real_Cutoff=60 and 
the calculation seems to stop in the middle of the 9 iteration without 
converging 

The input and output files for Geo Opt and Cutoff results are attached

Thank you
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