[CP2K-user] [CP2K:18703] SCF run not converged

[Puneet Chandel]

Hi 

Thanku for ypur respons sir, I"ve reduced the ALPHA value to 0.1 but the 
results are still same. Even after 1500 SCF loops it does not get 
converged. I"ve attached the input and output files here. someone help me 
with this.


Thanks a lot

On Friday, April 21, 2023 at 4:06:13 PM UTC+5:30 Krack Matthias wrote:

> Hi
>
>  
>
> A smaller ALPHA 
> <https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html#ALPHA> value, 
> e.g. 0.1 instead of the default  value 0.4, might help.
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Puneet Chandel <puneetch... at gmail.com>
> *Date: *Friday, 21 April 2023 at 11:34
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18689] SCF run not converged
>
> Hello Everyone
>
>  
>
> I have done geometry optimization using the crystal structure of the 
> electrolyte, but it does not get converged in any step and shows  "Leaving 
> inner SCF loop after reaching  1500 steps". My system contains a total of 
> 100 atoms. During the GO some bonds between the molecules also break, can 
> someone help me with this?
>
>  
>
> Thanks a lot
>
>  
>
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