Distorted optimized structure (FeOOH) while GEO_OPT.

Matt W mattwa... at gmail.com
Mon Jul 17 18:59:34 CEST 2017


Hi,

have you just cut a bulk slab to generate your surface?

Please check the literature - do you expect this to be a stable structure. 
It looks like the optimization is trying to do sensible things, but the 
start point is highly unstable (polar?). 

Matt

On Monday, July 17, 2017 at 5:20:23 PM UTC+1, ganta.... at gmail.com wrote:
>
> I am doing geometry optimization of a slab (FeOOH), with 30 Angstroms 
> vacuum in Z direction. I have done bulk optimization successfully and I am 
> using optimized bulk structure to do slab optimization (with 30 Angstroms 
> vacuum). The slab is not optimizing and it is heavily distorted towards 
> vacuum region. Please let me know any ideas to avoid this distortion. 
>
> I am planning to use more layers (to see if that avoids distortion), but 
> increasing more layers increases more atoms and it is computationally 
> expensive. 
>
> The distortion can be seen in the attached surf001-pos-1.xyz file. I 
> tried to see old posts about this and the structures used were 
> comparatively small (my model 382 atoms).
>
> Please let me know if you have any suggestions.
>
> Thanks and Regards,
> Prasanth.
>
>
>
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