[CP2K-user] [CP2K:17021] Geometry Optimization too slow and SCF not converging

[Raghav]

Dear Cp2k experts,

I am doing a simple geometry optimization of NO molecule. The geometry 
optimization appears to be too-slow and the SCF is also not converging in 
300 steps at many places. 

Something looks odd as this shouldn't be the case for a simple gas-phase 
geometry optimization of just one molecule. I am not sure if something is 
wrong with my input file or is it because NO is an open-shell molecule? I 
have attached my input, topology ad output file. 

Looking forward to some help and responses.

Best Regards,
Raghav

-- 
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/b9075772-c0f1-4d45-a700-784d3edafdc2n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220523/32016076/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out
Type: application/octet-stream
Size: 460434 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220523/32016076/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: opt.inp
Type: chemical/x-gamess-input
Size: 1515 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220523/32016076/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: conf.xyz
Type: chemical/x-xyz
Size: 182 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220523/32016076/attachment-0001.xyz>