[Wannier] band structure interpolation ends up with wiggly bands

[Nicola Marzari]

Dear Yu,


my first guess is that if you want to disentangle the 5d bands,
and use 12 wannier functions, you need to include the
bottom of the parabolic "s" band - i.e. bands 1-2,
as in Fig. 4a of the Souza et al 2002 PRB.

Why don't you try this first in gold without spin-orbit, and see
if you can reproduce the results above (those where for copper,
but the same considerations apply).

			nicola


On 11/02/2015 20:16, Yu Zhang wrote:
> Dear wannier90 users and developers,
>
> I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave function
> of gold with spin-orbital coupling. I used d5s orbital as target.
> However, it ends up with some wiggly bands as shown by the attached
> figure. I have tried different projection (d5), and k-mesh, but I still
> failed to get the smooth bands. Does anyone know what causes the wiggly
> bands and how to get rid of them?
>
>
> My wannier90 input file is:
> ===========================================
> num_wann  = 12  ! set to NBANDS by VASP
> num_bands = 12
>
> exclude_bands : 1-2, 15-16
>
> spinors = .true.
> Begin Projections
> Au: l=0;l=2
> End Projections
>
> begin unit_cell_cart
>       0.0000000     2.0340000     2.0340000
>       2.0340000     0.0000000     2.0340000
>       2.0340000     2.0340000     0.0000000
> end unit_cell_cart
>
> begin atoms_cart
> Au       0.0000000     0.0000000     0.0000000
> end atoms_cart
>
> mp_grid =    21    21    21
>
> begin kpoints
>        0.000000000000      0.000000000000      0.000000000000
>        0.047619047619      0.000000000000      0.000000000000
>        0.095238095238      0.000000000000      0.000000000000
>        0.142857142857      0.000000000000      0.000000000000
>        0.190476190476      0.000000000000      0.000000000000
> .......
> ==================================================
>
> Thank you very much in advance!
>
> Best regards,
>
> Yu Zhang
>
>
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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL