<DIV><FONT face="times new roman" size=4>Dear Users,</FONT></DIV>
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<DIV><FONT face="times new roman" size=4>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,</FONT></DIV>
<DIV><FONT face="times new roman" size=4>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)</FONT></DIV>
<DIV><FONT face="times new roman" size=4>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.</FONT></DIV>
<DIV><FONT face="times new roman" size=4>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?</FONT></DIV>
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<DIV><FONT face="times new roman" size=4>I will highly appreciate your help.</FONT></DIV>
<DIV><FONT face="times new roman"></FONT> </DIV><BR><BR>Yanming Ma Ph.D<br>Steacie Institute for Molecular Sciences,<br>National Research Councils of Canada,<br>Ottawa, Ontario<br>K1A 0R6<br>Canada<p><hr SIZE=1>
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