[CP2K-user] [CP2K:20978] ENERGY_FORCE calculation not converging on same ENERGY runs

[Hezhou Zhang]

Dear CP2K community,

I'm benchmarking a UKS calculation on a small system. By only changing 
GLOBAL RUNTYPE from ENERGY to ENERGY_FORCE and printing FORCE in 
FORCE_EVAL, the calculations that successfully converged on ENERGY 
calculations failed to converge in ENERGY_FORCE, and gave a drastically 
wrong energy. This occurred in versions 7.1 and 2023.2 seemingly randomly, 
but I haven't tried others. Any idea why this is happening? Thank you all!

Regards,
Hezhou

[image: Screenshot 2024-12-16 170212.png]

-- 
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/2d457180-b004-4e01-8928-a74c0f52df31n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241216/f2301654/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: energy.inp~
Type: application/octet-stream
Size: 2045 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241216/f2301654/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot 2024-12-16 170212.png
Type: image/png
Size: 10377 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241216/f2301654/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: energy_force.inp~
Type: application/octet-stream
Size: 2138 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241216/f2301654/attachment-0001.obj>