[CP2K-user] [CP2K:18463] Re: Geometric optimization does not converge

Marcella Iannuzzi marci.akira at gmail.com
Fri Feb 17 09:02:46 UTC 2023

Dear Zheng

The problem is the wave function optimization that does not converge. Hence 
the computed forces are also wrong.
Before starting the geometry optimization is advisable to search for 
suitable DFT settings that provide a reliable electronic structure. 


On Friday, February 17, 2023 at 2:24:09 AM UTC+1 z gao wrote:

> Hi everyone,
> I tried to geometrically optimize the structure, but after several 
> attempts, the result still does not converge.
> Can you suggest some solutions? Thank you very much!
> Best,
> zheng

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