[CP2K-user] [CP2K:17275] Re: Geometry optimization in LAPW+lo?

[Anton Kozhevnikov]

Dear Dialogicus!
The stress tensor in LAPW+lo is not implemented. AFAIK no LAPW code has it. 
Forces should work, but they were never tested in cp2k/sirius/lapw mode. 

With best regards,
Anton.

On Wednesday, July 6, 2022 at 4:27:54 PM UTC+2 Dialogicus wrote:

> 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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