Search found 1 match

by oasd001
Thu Mar 02, 2006 11:35 pm
Forum: Bader
Topic: increasing precision of calculation
Replies: 4
Views: 59023

increasing precision of calculation

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 ...