brillouin zone route

[sathyajit]

Hi,

I want to get the brillouin zone route along opposite K points as shown in Fig.1. of
http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.108.196802

After searching the forum I found the post
http://quantumwise.com/forum/index.php?topic=2096.msg9939#msg9939

Does this work when I have the following script ?

def mysym():
    return {
            "K" : numpy.array((1./3., 1./3., 0.0)),
            "G"  : numpy.array((0.0, 0.0, 0.0)),
            "K-"  : numpy.array((-1./3., -1./3., 0.0))
        }

bulk_configuration.bravaisLattice().symmetryPoints = mysym

bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['K','G','K-'],
    points_per_segment=100,
    bands_above_fermi_level=All
    )

nlsave("bandstructure.nc" bandstructure)

[Jess Wellendorff]

Yes, I believe that ought to work, provided that the MoS2 K-point is located at (kx, ky, kz)=(1/3, 1/3, 0).

[Anders Blom]

You do need ATK 2014.2 for that to work, however. It's not supported in older versions.