Dear developpers and users,
When running the 'bader' code on a pure vanadium 2x2x2 supercell (16 atom with ideal BCC positions), I get fluctuations in the charge of the vanadium atoms depending on their positions in the supercell. Typical variations are of order 0.05 in 13.00 electrons.
Is there a ...
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- Thu Mar 02, 2006 11:35 pm
- Forum: Bader
- Topic: increasing precision of calculation
- Replies: 4
- Views: 59023