Search found 1 match
- Fri Mar 04, 2022 3:21 pm
- Forum: Bader
- Topic: Why the charge is zero?
- Replies: 2
- Views: 38180
Why the charge is zero?
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 th...