[CP2K-user] [CP2K:21902] Geometry optimization can't converge and output trajectory

[聪刘]

Hi, what if we calculate the cell at a very high pressure, so that the 
atomic distance is very small? I recently tried high-pressure calculation 
for diamond at 1000 GPa and found the SCF never converged.

On Thursday, October 9, 2025 at 8:08:26 AM UTC-4 Krack, Matthias wrote:

> Hi Anqi
>
>  
>
> Such problems are often caused by improper atomic coordinates or cell 
> lattice vector definitions. Check the output for small interatomic 
> distances or other warnings.
>
>  
>
> Best,
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Anqi 
> Qiu <anqi.... at gmail.com>
> *Date: *Thursday, 9 October 2025 at 09:17
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21884] Geometry optimization can't converge and output 
> trajectory
>
> Hi everyone,
>
>  
>
> I'm running a geometry optimization simulation of a AlFeSi cell. The 
> simulation will not converge, and when I try to output the trajectory to 
> see what is wrong, it will not print the trajectory. Can anyone give me 
> some hints on what might have gone wrong?
>
>  
>
> Best,
>
> Anqi Qiu
>
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