Dear sir,
I use CP2K to analyze the electron structure of amorphous SiO2.I set the basis set and pseudopotential of the two elements to be DZVP-MOLOPT-SR-GTH and GTH-PBE-q6(GTH-PBE-q4). When I run bader code to analyze cp2k-ELECTRON_DENSITY.cube, the ACF.dat shows the CHARGE of O is around 8, and ...
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- Fri Mar 04, 2022 3:21 pm
- Forum: Bader
- Topic: Why the charge is zero?
- Replies: 2
- Views: 54463