[CP2K-user] [CP2K:16228] SCF convergence

[Thomas Kühne]

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 <shamimul1234 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
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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