I encounter a problem with the atomic volumes used by the bader script when simulating OH adsorbed on-top of an adsorbed Bi atom on Pt.
The resulting ACF.dat for the interesting atoms is :
# X Y Z CHARGE MIN DIST ATOMIC VOL
(Bi) 65 0.0000 0.0000 9.2783 0.0000 0.0000 0.0000
(O) 66 0.0000 0.0000 ...
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- Tue Feb 11, 2014 4:15 pm
- Forum: Bader
- Topic: Atomic volumes problem
- Replies: 3
- Views: 18712