Run a MgO properties calculation: Band Structure and Density of States
In this exercise you will perform calculations of properties
by exploiting the wavefunction of an MgO crystal obtained
in the previous exercise.
A prerequisite for calculating properties is to
analyse a wavefunction,
otherwise the properties items are grayed out.
Exercise: Run a CRYSTAL properties calculation
of the Band Structure and Density of States of MgO.
Select Calculate -> CRYSTAL -> Properties -> Bands and Dos.
The CRYSTAL Band and Dos panel will open,
set the Start Band and the End Band equal to 8 and 11,
respectively.
Select OK and the properties calculation will start
as evident from the Job List panel
When the status of the "CRYSTAL Density of States" job in the panel shows
"completed", select the job and then click on Recover Files. The
Data Display window will open:
Select the "Electronic band+DOS" data set and then click on the
button Display.
The following Band Structure and Density of States plot will open.
Is there any relation between the Density of States and the
Band Structure?
Index