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

[Thomas Kühne]

Dear Dialogicus, 

for small unit cells you may try STRESS_TENSOR DIAGONAL_ANALYICAL, 
which may work … 

Cheers, 
Thomas Kühne

> Am 06.07.2022 um 19:27 schrieb Dialogicus <dialogicus at gmail.com>:
> 
> 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 <http://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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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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