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- Wed Sep 06, 2023 3:44 am
- Forum: Bader
- Topic: Bader volumes too large?
- Replies: 1
- Views: 14294
Bader volumes too large?
Hello, I'm running some sanity checks with Bader 1.04 on bulk NaCl and KI in Quantum Espresso. I'm following the recommended method for pseudopotential codes which uses the all-electron charge as a reference. I am getting sensible results for Bader charge for cations and anions (around 0.8 ionic cha...