[CP2K-user] [CP2K:16231] SCF convergence

[shamimul Ahsan]

Sir,
Thank you very much for your reply. I have increased MAX_SCF from 20 to 50. 
But still, it is not converging. Is convergence related to any other issue?

With Regards
Shamimul Ahsan

On Monday, November 15, 2021 at 9:34:01 PM UTC+5:30 tkuehne wrote:

> Dear Shamimul Ahsan, 
>
> MAX_SCF is set to just 20, so CP2K will throw a not converged warning, 
> when convergence is not achieved within 20 OT minimization stops. So 
> you 1st should increase this number. 
>
> Best, 
> Thomas Kühne
>
> Am 14.11.2021 um 20:36 schrieb shamimul Ahsan <shamim... at gmail.com>:
>
> Dear cp2k users,
> I am new in cp2k. I am trying to run Ab initio NPT simulation in cp2k 
> (version cp2k-6.1.0). But my SCF is not converging. It is showing a warning 
> in output file. I have attached my input file. Kindly have a look at it and 
> tell me where is my mistake. 
>
> With Regards
> Shamimul Ahsan
>
>
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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