[CP2K-user] [CP2K:17274] Geometry optimization in LAPW+lo?

Dialogicus dialogicus at gmail.com
Wed Jul 6 14:27:54 UTC 2022

Dear CP2K users and developers,

Can I perform geometry or cell optimization in LAPW+lo method using CP2K 
and SIRIUS combination?

I have tried pseudopotential PW calculations for LiF and Si crystals and 
found good results for stress tensor and forces. The LAPW+lo single point 
energy calculations are also fine. However, when I apply LAPW+lo method for 
GEO_OPT my run fails at the the first optimization step.

Does it mean that CP2K cannot be used to optimize geometry in LAPW+lo 

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/86a47c73-3984-427e-a0d8-de2ceb7fb330n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220706/80661ca7/attachment-0001.htm>

More information about the CP2K-user mailing list