[Wien] K points generated by Xcrysden

[yanming Ma]

Dear Users,
 
Recently, I met a problem concerning the high symmetry K points path generated by Xcrysden for bandstructure calculation. For my case, the space group is Cmca (a<b)(a=4.858, b=8.767, c=5.33). I am trying to generate the high symmetry k points along the following k path,
Gamma (0.0 0.0 0.0)--Z (0.0 0.0 0.5)--T(-0.5 0.5 0.5)--Y(-0.5 0.5 0)--Gamma(0.0 0.0 0.0)--S(0.0 0.5 0.0)--R(0.0 0.5 0.5)
The k points in the bracket are in the crystal coordinates, which are inputted into the Xcrysden to generate K path.  But from the output of Xcrysden, the K points T, Y, S, and R are changed to T (-0.7766, -0.40426, 0.5), Y (-0.7766, -0.40426, 0), S (0.2766, 0.5, 0.0), R (0.2766, 0.5, 0.5), which I believe are in Cartesian Coordinates.
After I checked the text book for the K points in Cmca case in Cartesian Coordinates, the K points T, Y, S, and R should be T(-1.0, 0.0, 0.5), Y (-0.1, 0.0, 0.0), S (-0.5, 0.5, 0.0), and R (-0.5 0.5 0.5), respectively. So is there anything wrong in the Xcrysden k path generation? Or WIEN has special k points setting? Can someone explain me the principle of Xcrysden k point generation?
 
I will highly appreciate your help.
 


Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada

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