I calculated a band structure along gamma to Z (0 0 0.5). I have a lattice:
LatticeConstant 7.255775 Bohr
%block LatticeVectors
4.1346376 0.000 0.0000
0.000 4.1346376 0.0000
0.000 0.000 1.0
%endblock LatticeVectors
and
%block BandLines
1 0.000 0.000 0.000 \Gamma
54 0.000 0.000 1.000 Z
%endblock BandLines
I used the default unit pi/a, where a is the lattice constant (7.255775 Bohr).
But in the .bands file, the maximum k = 0.433, instead of 0.5 (in unit 2pi/c,
here c=a). I am really confused. Who can tell me why?
Thanks,
Cherry
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