[Wannier] bto wannier functions

[Vivek Ranjan]

Hi !

I want to know how the intial guess wannier functions of BaTiO_3 was
chosen for producing fig.2, pg 133, of An Introduction to the
Maximally-Localized Wannier Functions by Nicola Marzari, Ivo Souza, and
David Vanderbilt, Scienticfic Highlight of the Month, Psi-K Newsletter 57,
129 (2003).

I am using a single gaussian functions with five centers (Ba, Ti, and
three O)  : s and d type centered on Ba, s and p type centered on Ti, and
three oxygens. Is this OK ? I want to calculate polarization within the
unit cell of BaTiO_3 as well as make some nice figures.



Thank you,
Vivek


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Vivek Ranjan                             Email : vranjan at chips.ncsu.edu
Center for High Performance Simulation         : vranjan at ncsu.edu
Department of Physics
NC State University                      Phone : +1-919-513-0613 (Office)
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