[Pw_forum] tight-binding parameters
paolo.giannozzi at uniud.it
Wed Jul 9 22:22:26 CEST 2014
On Tue, 2014-07-08 at 23:47 -0400, Nossa, Javier wrote:
> I would like to extract the on-site and overlap tight-binding
> parameters for a BaTiO3 perovskite. Could you please let me know where
> can I find a tutorial or guide to do so?
I never used it, but I am aware of the existence of a "wannier_ham.x"
code that should do that: see PP/examples/WannierHam_example
> With best regards,
> Javier Francisco Nossa
> Postdoc at Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Road, N.W.
> Washington, DC 20015-1305
> Tel.: 1.240.476.3993
> E-mail: jnossa at carnegiescience.edu
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