[Wannier] Germanium bulk band structure

[Sharma SRK Chaitanya Yamijala]

On Tue, Mar 1, 2016 at 7:55 AM, <wannier-request at quantum-espresso.org>
wrote:

> [Wannier] Germanium bulk band structure


Dear Priank,

In general, when I don't know which projections I need to use, I follow the
below.
1) Get PDOS of the system near the Fermi-level (you should focus in the
energy range which you are interested in reproducing) using Espresso.
2) Project on to those orbitals which have major contributions in the
interested energy range.

For example, for the case of BaRuO3 (for which I did calculations), PDOS
near the Fermi-level has major contributions from the d-orbitals of Ru, so
I have used them for projections to reproduce the bandstructure near
Fermi-level. If you want, you may look at the first 2 figures of this
article, for clarity. http://arxiv.org/abs/1511.01371

This is my experience. Maybe there are better alternate ways.

HTH,
Sharma.






********************************************************
Dr. Sharma S. R. K. C. Yamijala,
Post doctoral fellow,
Prof. Huo's Group,
Department of Chemistry, University of Rochester.
Phone: (585) 276-8358
http://www.chem.rochester.edu/groups/huo/people/
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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