[Pw_forum] Bader and LOwdin analysis

[Paolo Giannozzi]

On May 11, 2010, at 7:35 , mohnish pandey wrote:

> I want to do Bader and Lowdin analysis

for Lowdin, see prevous answer. For Bader, see this remark
in the user guide (new version):

Note about Bader's analysis: on
\texttt{http://theory.cm.utexas.edu/bader/} one can find a software  
that performs
Bader's analysis starting from charge on a regular grid. The required
"cube" format can be produced by \qe\ using  \texttt{pp.x} (info by  
G. Lapenna
who has successfully used this technique). This code should perform
decomposition into Voronoi polyhedra as well, in place of obsolete
code  \texttt{voronoy.x}

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222