[Wannier] problem for hexagonal cell

Jonathan Yates jonathan.yates at materials.ox.ac.uk
Sun Apr 29 20:48:35 CEST 2012


 For your system the W90 should choose the 1st and 3rd shells in order to satisfy the finite difference (B1) formula. I think the code is complaining because your lattice vectors are not quite hexagonal.

If I use a cell with
5.1514283 -2.9741785   0.000000
0.0000000  5.9483570   0.000000
0.0000000  0.0000000  11.694322

in the win file - that it works for me. Most problems with finding the k-point shells are caused by inaccurate lattice parameters or kpoints in the win file.
 If you intended for your cell to be not quite hexagonal we would need to think harder.


On 29 Apr 2012, at 17:55, Hongwei Wang wrote:

> Dear Wannier90 users and developers:
> I get an error from wannier90 that I don't know how to fix. I am attempting to do a calculation for hexagonal
> cell. 
>                              Lattice Vectors (Ang)
>                    a_1     5.151418  -2.974197   0.000000
>                    a_2     0.000000   5.948357   0.000000
>                    a_3     0.000000   0.000000  11.694322

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