This tutorial can be downloaded link.

2.0 Plot Density of States

We are going to plot the electronic density of states.

Step 1: Load westpy

[1]:
from westpy import *

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WEST version     :  3.1.1
Today            :  2018-09-19 15:22:31.298822

Step 2: Electronic Structure

[2]:
es = ElectronicStructure()

We add keys that will be used to browse the electronic structure.

[3]:
es.addKey("eks","Kohn-Sham energy (eV)")
es.addKey("eqp","Quasiparticle energy (eV)")

We add three data points.

[4]:
es.addDataPoint([1,1,1],"eks",-4.6789)
es.addDataPoint([1,1,2],"eks",-4.3789)
es.addDataPoint([1,1,1],"eqp",-4.5789)

We can plot the DOS for both the key “eks” and “eqp”

[5]:
%matplotlib inline
es.plotDOS(k=[1],s=[1],energyKeys=["eks","eqp"],energyRange=[-5,-4,0.01])
Requested (emin,emax) :  -5 -4
Detected  (emin,emax) :  -4.6789 -4.3789
output written in :  dos.png
waiting for user to close image preview...
../_images/tutorials_westpy_200_12_1.png
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