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?
How can I calculate the appropriate RWIGS
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hehui
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How can I calculate the appropriate RWIGS
Last edited by hehui on Wed May 10, 2006 3:06 am, edited 1 time in total.
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How can I calculate the appropriate RWIGS
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.
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.
Last edited by admin on Thu May 18, 2006 1:58 pm, edited 1 time in total.