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- Sun Oct 27, 2024 11:26 am
- Forum: VTSTTools
- Topic: Bader analysis of quartz slab
- Replies: 1
- Views: 4574
Bader analysis of quartz slab
Dear Colleagues, I have taken the structure of a simple quartz slab model from a publication, re-optimized it with VASP, and attempted to perform a Bader analysis to obtain the charges of all involved atoms. While the resulting ACF.dat file appears to be accurate for the oxygen atoms, the charges of ...