In this tutorial we will calculate the density of states (DOS) of Fe.† Follow tutorial1 up the point of selecting a predefined k-point mesh.† You should see the following dialog box
Since Iron (Fe) forms BCC crystal the various BCC choices are listed.† Bcc_bandplot is for a band structure calculation with the k-points chosen for a nice looking band plot. The bcc-regular and bcc_special choices are specially chosen to given precise values for the density of states. Select bcc_regular_04 and click on the OK Button.
The k-point mesh fills in the table.† Click on the calculate button.† A progressbar widget appears.† When the calculation is done a widget appears with the Fermi and total energies.
A second dialog box has properties for the histogram plot of the DOS.†
Letís use the default values and click on the OK Button.† A huge table of the density of states for the up- and down-spin electrons appears.† Click on the Plot Button to plot the density of states.
Note that nrl has parameter files for several paramagnetic systems (Fe, Ni, Co) so that the DOS of both up- and down spins can be calculated. Various ways of viewing this result can be selected from the Menu Items.† Finally, you can save the result to a text file if you wish to use your own graphing program.† Congratulations, you have computed a density of states.