[CP2K-user] [CP2K:16511] [CP2K]Ask about the problem of non-convergence of CuFeO2 unit cell optimization

[Thomas Kühne]

Dear Zac Smith, 

this is to say that your SCF does not converge. The usual measures to sustain better convergence 
have been previously described in this forum, so may locate them by browsing/searching the forum. 
Surely, ALPHA 0.4 is definitely way too large, so start by setting it to 0.1 or even lower … 

Best, 
Thomas Kühne

> Am 27.01.2022 um 08:00 schrieb Zac Smith <qingxinzhang6 at gmail.com>:
> 
> Dear all,
> I'm trying to geo optimization of a structure of CuFeO2. But the output file always show "SCF run NOT converged". The input file and output file have been attached.
>   
> What can I do to avoid it? I am looking forward to comments and suggestions from all of you.Thanks a lot for reading.
> 
>  Best regards.
> 
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> <CuFeO2.inp><CuFeO2.out>



==============================
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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