[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 
framework?

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