[Wien] The K-vectors in Angstorm inverse

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Jul 30 20:27:54 CEST 2018


After   x spaghetti,  case.energy contains the k-vectors in carthesian 
coordinates and its length (inverse Bohr).

Am 30.07.2018 um 13:57 schrieb Monodeep Chakraborty:
> Dear Prof. Blaha and wien2k users,
>                           I have a question regarding the value of
>   k-vectors used in wien2k band structure calculation.
> 
> I have a Trigonal Unit cell which has a
> space group 156. The unit cell is given
> in a=b not equal c (in Hexagonal form).
> 
> Now, when I do the band structure along
> M-G-L path, how should I get the values
> of L, point and M point in Angstorm inverse
> unit. This would help me to calculate the
> Rashba coefficient.
> 
> Any help in this regard would be of immense
> help to me.
> 
> Thanking you in advance.
> 
> With kind regards,
> Monodeep.
> 
> 
> 
> 
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