[Wien] Problem with k-vectors in "filename. spaghetti_ene"

Hosein Khani hoseinkhani01 at gmail.com
Sat Nov 19 08:30:52 CET 2016


The first three columns of "filename.spaghetti_ene" seem to represent
the (kx,ky,kz) in the chosen path (by xcrysden) for band plot.However,
they don't give the expected results. For example for a hexagonal
structure, like MoS2,the angle Gamma-M-K is not 90 deg. Also Gamma-M
is not equal to half of the reciprocal lattice vector a*. We
appreciate any help.

Best Regard
Hosein


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