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

[Marcella Iannuzzi]

Dear Stephen, 

The main problem is for sure the choice of pseudo potentials and basis 
sets. 
You cannot associate a MOLOPT basis set, which has been optimised to be 
used with PP, with an all-electron approach.
You should also use PPs that have been optimised for the selected XC 
functional.

Kind regards
Marcella



On Tuesday, August 13, 2019 at 5:04:37 PM UTC+2, Stephen Vicchio wrote:
>
> 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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