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- Tue Sep 21, 2010 1:50 am
- Forum: Bader
- Topic: Calculating Charge Transfer using Bader Analysis
- Replies: 4
- Views: 21695
Calculating Charge Transfer using Bader Analysis
Hi, I have a surface and a molecule above this surface. I need to calculate the charge transfer in VASP. Are following steps correct? 1. Use special flags to get the correct CHGCAR that can be used in Bader analysis. 2. Calculate Bader Charge. 3. Do Step 1 & 2 for (a) Surface Only, (b) Molecule ...