[CP2K-user] [CP2K:16616] WARNING in qs_scf.F:576 :: SCF run NOT converged

[Najmeh Zahabi]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ea3948e2-2048-4e0c-9af0-5474a262e544n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220220/62215d80/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PEDOT.inp
Type: chemical/x-gamess-input
Size: 1805 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220220/62215d80/attachment.inp>