UT theoretical chemistry code forum

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 11.4104 9.7435 2.1420 243.5744
(H) 67 0.0000 0.0000 12.3855 0.0003 1.9656 686.5141
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 652.0000

The Pt surface behaves normal, however the Bi and the H of the OH get assigned 0 charge. The reason for this is probably the large atomic volume associated with the O of the OH, which spans the whole Bi-O-H structure. For my purposes the H does not matter too much, however the Bi should have charge associated with it.

Is there a way for fix this problem ?

cheers,
Manuel

Check the forum about adding core charge. Also see:
http://theory.cm.utexas.edu/vtsttools/bader/vasp.php

I have same question about bader volume, too.

The core charge has been added to CHGCAR (chassum.pl AECCAR0 AECCAR2), but the volume have little difference even it is same sort of atom. So it make incorrect result of magnetization. The value even opposite to spin-charge density.
How did I solve this problem, and I'd appreciate for your reply.

Best regards,
Wang

I don't understand this question. If you get a similar partitioning (e.g. in terms of atomic charge or volume) that is a good thing. Then, the followup about charge density is also puzzling to me. How are your integrated spin densities incorrect?