[xcrysden] problem with k-path selection

[Ryky Nelson]

Hello xcrysden users,

I'm having problem with k-path selection. Using xcrysden 1.5.60 for Mac-OS.
I was trying to generate a wien2k case.klist for an fcc cubic crystal. Two
high-symmetry points, Gamma & L were chosen and I got the following:

GAMMA         0    0    0 1000  2.0-8.00 8.00    k-list generated by
XCrySDen
            -50   11  -11 1000  2.0
           -100   22  -22 1000  2.0
           -150   33  -33 1000  2.0
           -200   44  -44 1000  2.0
           -250   55  -55 1000  2.0
           -300   66  -66 1000  2.0
           -350   77  -77 1000  2.0
           -400   88  -88 1000  2.0
           -450   99  -99 1000  2.0
L          -500  110 -110 1000  2.0
END

As you can see the L was set with wrong values (L is supposed to be
0.5,0.5,0.5, but the software gave 0.5,0.11,0.11). I was wondering if
there's a bug in xcrysden for Mac since I also tried this with xcrysden in
a linux machine and got the correct result. Could anyone help me figure out
what the problem here? Thank you.

Best, Ryky
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20150429/c665f6c6/attachment.htm