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

[Dialogicus]

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?
>>
>

-- 
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/a698cd8f-a97c-4f6f-81d8-8577e07939fdn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220706/91d0537e/attachment-0001.htm>