[CP2K-user] [CP2K:16319] SCF cycle energy going crazy in QM/MM cal with hybrids

[Kushagra Agrawal]

Hi
I am trying to run a DFT calculation for the QM part of a QM/MM region with 
hybrid functional PBE0.
When I run it, the energy of SCF gives random value for each iteration 
instead of systematically going down as expected. Naturally, the system 
also does not converge after long cycles. can someone point to what could 
be wrong in my file. I am attaching my input file here for reference.
Regards
Kush

-- 
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/771f2659-5377-4cfd-b3b4-34c0c51d504an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211130/72f4a329/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: topol.inp
Type: chemical/x-gamess-input
Size: 4553 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211130/72f4a329/attachment.inp>