I have just tryed bader to analyse surface adsorption. My slab model cell contains thick (i hope sufficient) vacuum region to avoid interactions between slabs in periodic code. I analyzed all-electron valence charge density and got AVC file with vacuum charge
VACUUM CHARGE: 0.9912
VACUUM VOLUME ...
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- Fri Jun 16, 2017 5:04 pm
- Forum: Bader
- Topic: Vacuum charge slab model cell
- Replies: 1
- Views: 15605