[CP2K-user] [CP2K:16498] Re: error in check_diag:check of matrix diagonalization failed

fabia...@gmail.com fabianducry at gmail.com
Tue Jan 25 08:24:00 UTC 2022


The input you attached does not work because it has incompatible poisson 
and periodicity settings. I assume you ment to use PERIODIC XYZ in the 
&POISSON section.
I can run this input without error. I changed ALPHA in &MIXING  to 0.1 and 
the GEO_OPT converged (but with quite a large reconfiguration of the 

On Sunday, 23 January 2022 at 06:31:14 UTC+1 asd99... at gmail.com wrote:

> Dear all,
> I'm trying to geo optimization of a structure with 32 water on  γ-Fe(110), 
> but the I received warning and the comput break down. The input file has 
> been attached
> [image: 360截图20220123132547741.png]
>      what can I do to avoid it? I've already add the 
> keyword(EPS_CHECK_DIAG = -1)
>      I am looking forward to comments and suggestions from all of you.
>     Thanks a lot for reading.
>      Best regards,

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