The density of states of Ag

This page is a continuation of Ag-bandstructure.

The input

The density of states (DOS) is a grounstate property and therefore is requested by adding the <dos> element to the <properties> element just like the bandstructure element.

 <properties>
    <dos/>
  </properties>

In this case the dos element is empty (<dos/>) and all the attributes are taken from the default values. The attributes and default values are described in the input reference

Visualization

This is an example of how to get a graph from the dos.xml with ipython (interactive console for matplotlib and numpy behaves like matlab).
Run:

ipython -pylab

then in the ipython shell:
import libxml2
from libxml2 import xmlAttr
doc = libxml2.parseFile("dos.xml")
ctxt = doc.xpathNewContext()
x= map(float,map(xmlAttr.getContent,ctxt.xpathEval("//totaldos/diagram/point/@distance")))
y= map(float,map(xmlAttr.getContent,ctxt.xpathEval("//totaldos/diagram/point/@totaldensity")))
plot(x,y)
title('Ag')
ylabel('DOS')
xlabel('Energy [a.u.]')
fill_between(x, 0, y)
axis([-0.50, 0.5, 0, 200])

dos.png
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