| 6:05:32 PM PST - Tue, Dec 4th 2012 |
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I am not 100% sure I am following all the details of this bug report.
I have analyzed the output you are getting when gamma=54.736 and I see the coordinates in the cartesian frame being printed correctly.
As you can see from the output lines for the lattice vectors, a2 (a.k.a. b lattice vector) coincides with the y cartesian axis,
while a1 (a.k.a. a lattice vector) has both x and y components. Therefore, because of this orientation of the
cartesian axis with respect to the original crystallographic axis, you are getting the coordinates printed in the output file.
For example, the atomic positions for the second atom
U2 0.50 0.00 0.35406
correspond to
1.43091714 1.01179661 12.39210000
Let's neglect the simple z coordinates and focus on x and y. The point (0.5,0.) is on the a1 lattice vector.
With some simple trigonometry, you can see that the cartesian coordinate will correspond to (0.5*a1*sin(gamma), 0.5*a1*cos(gamma))
Cheers, Edo
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