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Tutorials: Projected Density of States

We assume the reader is familiar with the previous section on Density of States calculations and is now familiar with running optados.

Outline

This is a simple example of using optados for calculating electronic density of states of 2 atoms of crystalline silicon projected onto LCAO basis states.

Input Files

INSTRUCTIONS:

################################################################
#
#                  O p t a D O S   o u t p u t   f i l e
#
#  Generated on 13 Feb 2012 at 10:15:10
################################################################
#+-------------------------------------------------------------+
#|                    Partial Density of States -- Projectors  |
#+-------------------------------------------------------------+
#| Projector:    1 contains:                                   |
#|           Atom            AngM Channel                      |
#|          Si   1                 s                           |
#|          Si   2                 s                           |
#+-------------------------------------------------------------+
#| Projector:    2 contains:                                   |
#|           Atom            AngM Channel                      |
#|          Si   1                 p                           |
#|          Si   2                 p                           |
#+-------------------------------------------------------------+
#| Projector:    3 contains:                                   |
#|           Atom            AngM Channel                      |
#|          Si   1                 d                           |
#|          Si   2                 d                           |
#+-------------------------------------------------------------+
#| Projector:    4 contains:                                   |
#|           Atom            AngM Channel                      |
#|          Si   1                 f                           |
#|          Si   2                 f                           |
#+-------------------------------------------------------------+

The header shows that there are four projectors described below. The first containing the s-channels of both silicon atoms, the second the p-channels etc.


Fig1. Density of States of Silicon generated by adaptive broadening projected onto LCAO momentum states.}

Other projections to try are:

Retrieved from http://www.castep.org/Tutorials/ProjectedDOS
Page last modified on September 18, 2012, at 01:32 PM