[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)
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