[CP2K-user] [CP2K:22019] Facing issue while doing geometry optimization

[Kaustubh Pathak]

I am trying to optimize a system which has Mo2C slab and MnCl2 salt. Even
after taking the magnetic moment into consideration and applying the OT
algorithm, there is no convergence observed for a large number of steps. I
am attaching the input file please let me know what needs to be changed so
that I can get results.

-- 
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 visit https://groups.google.com/d/msgid/cp2k/CACgPZ4Wf9kqdHdekr7u3drH4swVQdhDK7-GyEA%2BqBE0LhZabGQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260105/4454dd24/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mncl2_melt.cif
Type: application/octet-stream
Size: 11445 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260105/4454dd24/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mncl2.inp
Type: application/octet-stream
Size: 2553 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260105/4454dd24/attachment-0003.obj>