Can bader handle a molecule standing on the box edge?

Bader charge density analysis

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xyzzz
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Can bader handle a molecule standing on the box edge?

Post by xyzzz »

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?
graeme
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Re: Can bader handle a molecule standing on the box edge?

Post by graeme »

It should be fine. We assume periodic boundary conditions in the analysis.
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