Bader volumes too large?
Posted: Wed Sep 06, 2023 3:44 am
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 charge for Na and K, -0.8 for Cl and I).
The Bader volumes in the ACF.dat file, however, seem to be too large. The volumes of the NaCl and KI unit cells are 130 A^3 and 341 A^3, respectively. However, I am getting a Bader volume of 168 A^3 and 414 A^3 for the Cl and I, respectively.
Are these number reasonable? How can the Bader volume associated with a single atom within the simulation cell be larger than the entire cell?
I've tested this on some isolated molecule-in-a-box systems with vacuum and it's a similar trend. Atoms with a net negative charge have very large volumes.
I've attached my ACF output files as well as the Cube files used to generate them.
Thank you very much!
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 charge for Na and K, -0.8 for Cl and I).
The Bader volumes in the ACF.dat file, however, seem to be too large. The volumes of the NaCl and KI unit cells are 130 A^3 and 341 A^3, respectively. However, I am getting a Bader volume of 168 A^3 and 414 A^3 for the Cl and I, respectively.
Are these number reasonable? How can the Bader volume associated with a single atom within the simulation cell be larger than the entire cell?
I've tested this on some isolated molecule-in-a-box systems with vacuum and it's a similar trend. Atoms with a net negative charge have very large volumes.
I've attached my ACF output files as well as the Cube files used to generate them.
Thank you very much!