[CP2K-user] [CP2K:18704] SCF run not converged

[Lobna Saeed]

you added LDA and PBE in the kind block and in the xc_functional block you
wrote PBE !! I am not so sure if this is correct
try to use either LDA or PBE as in the xc_functional block.

In addition, LDA never converges with me as well.
Also 1500 as max iteration is just too much. why wait for 1500
iterations??,  is this even possible, that a system converges after 1500
iterations ?? and if it does I don't think It will give you precise
numbers; I only use 300.

Also I think the CG minimizer is not always good to use because the line
search is not always stable. I prefer BFGS.

On Tue, Apr 25, 2023 at 9:08 AM Puneet Chandel <puneetchandel1997 at gmail.com>
wrote:

> 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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