[CP2K-user] [CP2K:17277] Re: Geometry optimization in LAPW+lo?

Dialogicus dialogicus at gmail.com
Wed Jul 6 17:25:27 UTC 2022

Dear Anton,

Thank you for your reply. I know that stress tensor in LAPW+lo is realized 
in Elk code. But it doesn't suitable for me.

среда, 6 июля 2022 г. в 18:28:00 UTC+3, a.v.koz... at gmail.com: 

> 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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