Distorted optimized structure (FeOOH) while GEO_OPT.

ganta.pra... at gmail.com ganta.pra... at gmail.com
Mon Jul 17 18:20:23 CEST 2017


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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