[CP2K-user] [CP2K:20312] Re: ADMM and stress tensor

[Frederick Stein]

Hi Arthur,
can you provide your input and output files?
Best,
Frederick

Arthur France-Lanord schrieb am Dienstag, 11. Juni 2024 um 18:34:58 UTC+2:

> Hi, 
>
> Using cp2k 9.1, I'm performing a PBE0 calculation using the ADMM 
> approximation (ADMM_PURIFICATION_METHOD MO_DIAG) and OT. I'm seeing some 
> weird numbers on the stress tensor components (STRESS_TENSOR ANALYTICAL), 
> although when comparing to a PBE calculation, forces seem reasonable. 
>
> In this version, is there an analytical implementation of the stress 
> tensor for ADMM? According to https://github.com/cp2k/cp2k/pull/1647 
> there should be, but I'd rather check. 
>
> thanks, 
> Arthur
>
>
>

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