[CP2K-user] Errors converging periodic structure (Max. gradient is sharply increasing..)

Stephen Vicchio svi... at g.clemson.edu
Tue Aug 13 15:04:37 UTC 2019


All, 

I am new to CP2K, and am still setting up my calculations for my research. 
I'll be simulating a metal-organic framework (MOF) consisting of ~570 atoms 
in it's unit cell. Currently, I'm just trying to optimize the bare 
structure (no catalytic reaction occurring). 

I've submitted a few runs on a previously converged structure in CP2K from 
a collaborator. I figured the calculation should run smoothly. However, 
I've started to notice that the Max. gradient is 'exploding' (and. my 
structure's aren't converging). The Max. gradient starts around 1.00 and in 
a few jobs has increased to 430, which doesn't make sense. When you look at 
the .xyz file, you can see that the structure is massively distorted. 

Attached are my input files and an output file for a job that is currently 
running. Has anyone experienced this issue before? I feel like I'm missing 
something in my .inp file, but currently I'm not sure what. Any 
feedback/suggestions/comments would be great. Thank you for your time! 

With much appreciation, 

Stephen 

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