How to calculate the Band structure of Silicon

 We need only the input file

elk.in

! Band structure of silicon. The points listed after plot1d below are the
! vertices joined in the band structure.

tasks
  0
  20

! use Broyden mixing
mixtype
  3

avec
  5.13  5.13  0.00
  5.13  0.00  5.13
  0.00  5.13  5.13

sppath
    '/home/algerien1970/abinitio/elk-3.3.17/species/'

atoms
  1                                 : nspecies
  'Si.in'                           : spfname
  2                                 : natoms; atposl below
  0.0  0.0  0.0
  0.25 0.25 0.25

ngridk
  2  2  2

vkloff
  0.25  0.5  0.625

! These are the vertices to be joined for the band structure plot
plot1d
  7 200                                 : nvp1d, npp1d
  0.0   0.0   1.0    G                   : vlvp1d
  0.5   0.5   1.0    X
  0.0   0.0   0.0    G
  0.5   0.0   0.0    L
  0.5   0.5   0.0    M
  0.5   0.25 -0.25   W
  0.5   0.0   0.0    L

Note: Don't forget to ajust the species path according to your case

'/home/algerien1970/abinitio/elk-3.3.17/species/'

 

Calculation

 

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/Si_band> elk

gnuplot> plot "BAND.OUT" using 1:2 with lines title "Band Structure of Silicon"

Now we can use a script elk-bands to get a good band structure 

 

> sudo cp /home/algerien/abinitio/elk-3.3.17/utilities/elk-bands/elk-bands
 /home/algerien/abinitio/elk-3.3.17/bin/elk-bands

 

algerien1970@linux-ml0a:~/abinitio/elk-tutorials/Si_band> elk-bands                                                                                                                          

- Welcome to elk-bands version 0.2
- Use ~ in front of any character in the labels list to make that letter greek!
---------------------------------------------
- Found awk and gnuplot
- Found elk.in BAND.OUT BANDLINES.OUT
- Found labels
- Plotting file written to elk-bands.gps
- Band plot is ready in elk-bands.eps