[CP2K-user] Zeolite structure and cutoff not converging

Carlos Bornes cbor... at gmail.com
Tue Oct 22 13:17:51 UTC 2019


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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