[Wannier] Different positions of symmetry points.

[Elio Physics]

Dear all,


I am trying to compare the band structures generated by PWSCF and by WANNIER functions. I get basically almost the same structures except that the positions of the (Gamma, K, M) points that are different. My structure is hexagonal.  I use the following positions:


K_POINTS crystal_b
4
0.000000 0.000000 0.000000 70
0.500000 0.000000 0.000000 50
0.666666 -0.333333 0.000000 85
0.000000 0.000000 0.000000 1

The positions of Gamma, M, K Gamma are 0, 0.5774, 0.9107, 1.5773 whilst setting the same path in Wannier win file I get other positions for the same coordinates almost the double:
0, 1.12655, 1.77696, and 3.07778. Could anyone tell me what is happening...Is it related to different units used?

Elio
University of Rondonio
Brazil


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20160717/3df642d8/attachment.html>