Bandstructure for more than 2 atoms

Message

lexa · #1 Post by **lexa** » Tue Sep 13, 2011 6:10 pm

Hi all,

If I want to plot the bandstructure for a primitive cell with 2 atoms I use something like this:

kpoints for bandstructure L-G-X
20
line
reciprocal
0.50000 0.50000 0.50000 1
0.00000 0.00000 0.00000 1

0.00000 0.00000 0.00000 1
0.00000 0.50000 0.50000 1

What if I want to plot the bandstructure of many atoms say 8 or 64, do I use the same KPOINTS file as above or do I have to modify it in some way?

Many thanks,
Lexa

vistawanted · #2 Post by **vistawanted** » Wed Sep 14, 2011 5:38 am

In my opinion, band route is determined by reciprocal lattice and high symmetry points, therefore, there is no relationship between atoms number and K-points path once you have determined the symmetry of your model.

lexa · #3 Post by **lexa** » Fri Sep 16, 2011 12:59 pm

OK many thanks!