QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: sathyajit on May 19, 2015, 15:23
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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)
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Yes, I believe that ought to work, provided that the MoS2 K-point is located at (kx, ky, kz)=(1/3, 1/3, 0).
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You do need ATK 2014.2 for that to work, however. It's not supported in older versions.