[Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines

[Peter Blaha]

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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