Can bader handle a molecule standing on the box edge?
Posted: Sat Feb 23, 2008 6:53 am
I am using Dacapo, and I am wondering if the bader code can handle the charge density when a molecule is put at the edge of the box. The is quite common when using a plane wave DFT code, where the boundary condition will be automatically handled periodically.
Just as for a CO molecule, C atom is put near the age of the corner of the box, and O should be out of the box, but its periodic image is inside the box. In this circumstance, will the charge density of C atom and O atom be correctly handled?
Can this kind of condition be handled within bader?
Just as for a CO molecule, C atom is put near the age of the corner of the box, and O should be out of the box, but its periodic image is inside the box. In this circumstance, will the charge density of C atom and O atom be correctly handled?
Can this kind of condition be handled within bader?