[Pw_forum] charge density

Giovanni La Penna lapenna.giovanni at gmail.com
Fri Oct 21 23:53:04 CEST 2011


>
> Dear QE users,
> When I try to plot the charge density for my case, the core regions seem to
> be empty.

We filled the core with Slater approximation of atomic orbitals in real space.
It is mandatory for Bader analysis.
See
Measuring electron sharing between atoms in first-principle simulations
Giovanni La Penna, Sara Furlan and Miquel Solà
DOI: 10.1007/s00214-011-0955-3

         Giovanni La Penna (Cnr-Iccom, Italy)


More information about the Pw_forum mailing list