[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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