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Posted: **Wed May 10, 2006 3:06 am**

Hi,
How can I calculate the appropriate RWIGS (for each atom type) from the completely relaxed structure. Just relax the structure, and then can get the appropriate RWIGS in OUTCAR?

Posted: **Thu May 18, 2006 1:58 pm**

1) relax the structure
2) for the fully relaxed structure, calculate the nearest-neighbor bond
lengths
3) from these RWIGS can be estimated. For heteropolar bonds, I recommend to weight the bonding distance with the covalent (or ionic) radii of the atoms.