[Wannier] Wannier functions in real space. (Jonathan Yates)
jonathan.yates at materials.ox.ac.uk
Thu Feb 16 11:56:45 CET 2017
> As you told me, Jonathan, I modified the code a little bit to plot the wannier functions in the format I needed. I keep getting the same problem, the wannier functions in a real-space grid don't take into account the periodic boundary conditions needed to make the tails of the wannier functions that 'escape' from the home unit cell re-appear on the oppossite sides of the cell. I'm particularly referring to the variable wann_func(:,:,:,:) as it get's out from the computation in line 1037 in the module plot.F90.
In reading this I’m wondering if you have missed something fundamental about wannier functions: The WF are not periodic in the crystallographic unit cell. In the limit of infinite k-point sampling they are isolated - and if we sample the Brillouin Zone with a NxNxN mesh then the WF are periodic in a NxNxN supercell of the unit cell.
There is a practical illustration of this in example01 (GaAs) such has a very coarse sampling the BZ, and hence you see the periodic images of the WF appear in the plots, if the plotting supercell is large enough.
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