To calculate the band structure of Silicon we need 2 input files:

- one for wave function (or SCF) calculation 

- and the other for the band calculation


Input files

si_hf_sto3g.d12

SILICON BULK: STO-3G
CRYSTAL
0 0 0
227
5.42
1
14  .125  .125   .125
END
14 3
1 0 3  2.  0.
1 1 3  8.  0.
1 1 3  4.  0.
99 0
END
SHRINK
8 8
END


band

BAND
Si
4 8 120 11 18 1 0
0 0 0 4 0 4
4 0 4 4 2 6
4 2 6 4 4 4
4 4 4 0 0 0
END


Calculation

1- Wafe function calculation

crystal-tutorials/Si-band> crystal < si_hf_sto3g.d12 |tee out

 

2- Band calculation

/crystal-tutorials/Si-band> properties < band |tee

This give the BAND.dat file to plot

 

Plotting

The plotting is done by CRYSPLOT which is n online web-oriented tool for plotting properties computed with CRYSTAL. Band structures, density of states, 2D maps, simulated vibrational spectra, and many other properties can be easily visualized through the web-based graphical interface.

http://crysplot.crystalsolutions.eu/index.html

 

Click on the  but " make a plot" and choose the BAND.dat file and you will the following picture: