[CP2K-user] [CP2K:16627] WARNING in qs_scf.F:576 :: SCF run NOT converged

[Thomas Kühne]

Dear Najmeh, 

hard to say without the output, which you have forgotten to append. 

Best, 
Thomas Kühne

> Am 21.02.2022 um 04:35 schrieb Najmeh Zahabi <n.zahabi1995 at gmail.com>:
> 
> Hi everyone,
> 
> I was wondering if anyone could advise me why I am getting this error during a geometry optimization calculation. I am using the GAPW method and the wb97xd exchange-correlation function. 
> Input and output files have been attached.
> 
> Best,
> Najmeh
> 
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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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