[Wannier] band structure interpolation ends up with wiggly bands

[Yu Zhang]

Dear Nicola,

Thank you for your reply, I have tried before to project the wannier
function without spin-orbit, I can get smooth bands. But in that case, I
used disentanglement method instead of excluding bands. Simply excluding
the bands may cause the problem. Aron also suggests me to use
disentanglement method and set sp3 hybrid as initial projection.

Thank you for your suggestions.

Best regards,

Yu

On Wed, Feb 11, 2015 at 10:29 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
> 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
>
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