Hi there siesters,
I ran into a very basic problem. I'm trying to calculate the
bandstructure of a slab. For that matter I an illustrate my problem on
2x2 graphene unit cell.
The \Gamma point of the 2x2 cell gives wrong eigenvalues compared to the
1x1 cell (a factor of ~4!!) . Is there a rigid shift of the BZ center ?
Here are the lattice vectors/atom position blocks for the 2x2 cell. for
the primitive cell atom position is 0,0,0.5; 1/3,1/3,0.5 and the lattice
parameter reduced by half.
Thanks,
-D.
LatticeConstant 4.9200 Ang
%block LatticeVectors
0.500000000 0.866025404 0.000000000
-0.500000000 0.866025404 0.000000000
0.000000000 0.000000000 3.000000000
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 0.000000000 0.50000000000 1
0.166666666 0.166666666 0.50000000000 1
0.000000000 0.500000000 0.50000000000 1
0.166666666 0.666666666 0.50000000000 1
0.500000000 0.000000000 0.50000000000 1
0.666666666 0.166666666 0.50000000000 1
0.500000000 0.500000000 0.50000000000 1
0.666666666 0.666666666 0.50000000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.0000000 0.0000000 0.000000 \Gamma
%endblock BandLines
