[CP2K-user] [CP2K:19479] Re: About Cell optimization

[Marcella Iannuzzi]

Hi Lakshmi

The SCF is far from converging.
Are you sure that the simulation cell is correct?
In general, before starting any geometry and/or cell optimization you have 
to find settings that ensure a smooth convergence of the single point 
electronic structure calculation.

Regards
Marcella

On Tuesday, November 7, 2023 at 4:50:46 PM UTC+1 Lakshmi Anil wrote:

> Hi all,
> I was trying to do cell optimization but some error was occurring. As I am 
> new to this software I am not familiar with these errors. I am attaching 
> both the input file and output file for reference.
>
>
>  Kind regards,
> Lakshmi.
>

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