[Wannier] Wannier functions in real space.

Oier Arcelus oarcelus at hotmail.com
Wed Feb 8 13:00:36 CET 2017

Hi forum,

I am trying to calculate the matrix elements of a LDA xc-potential in the wannier basis. The thing that comes to my mind is to take the wannier functions in a real grid that spans all the unit cell W(r), then get the xc-potential in that same grid and compute the values W(r1)* x V(r1) x W'(r1) for all r1 grid points in the unit cell. This would give me the matrix elements. However I encounter somre problems, the first one is obtaining the W(r).

For this I just get W(r) with the seedname_00*.xsf XCrysDen files. But there are some problems, for some reason the centering of the real cell with the ones that contain the volumetric data is quite odd, looks like the lattice parameters are not totally the same, and when changin the file by hand the wannier functions get a bit shifted from the atomic centers. Another problem is that those files chop the wannier functions at the borders of the cell, and do not allow to those functions appear in the opposite site of the unit cell (due to periodic boundary conditions).

Is there any way to solve this? Or avoid using it?

Help would be much appreciated,

Best wishes,

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