You cannot do this fully in xcrysden.
My suggestion: generate a k-mesh at the X point (perpendicular to
Gamma-X, i.e. X-W direction).
Edit the corresponding klist file in an editor and replace the
coordinate concerning the X-point in all lines to a value where the CBM is.
Am 16.11.2019 um 10:40 schrieb Bara abujafar:
Dear Wien2k users and developers,
Hi!
I am interested in calculating the effective mass of Silicon(Si) in
perpendicular direction(perpendicular to gamma-X high symmetry
lines)(light transverse effective mass). My question is how to generate
the klist for calculating the band structure between two generic
k-points using XcrysDen program, for example Si in diamond structure?
The band structure for Si is an indirect band gap. The minimum
conduction band is between Gamma & X high symmetry lines. Thanks a lot
in advance.
With best regards
Mohammed Abu-Jafar
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