BulkFS_calc=T for 3D Fermi surfaces

[Irene Aguilera]

Dear all,
I am trying to generate a 3D Fermi surface of bulk iron. I have a wannier90_hr.dat Hamiltonian that reproduces very accurately the bulk band structure when I use BulkBand_calc=T. When I set in addition BulkFS_calc=T I get the FS3D.bxsf file, but in this file, the bands have no bandwidth, as if only the value of the band at one k point was taken into account. However, I am using:

&PARAMETERS
Nk1 = 101
Nk2 = 101
Nk3 = 101
/

which should be enough to produce the correct bandwidth. Also, the bands in bulkek.dat look perfect and with the right bandwidth, so the problem is not in the Hamiltonian wannier90_hr.dat and for some reason WannierTools is not producing a correct FS3D.bxsf.

Do you have any suggestions about what I might be doing wrong?

Thank you very much!
Irene

[Brook]

Hi Irene,

Which version did you download? Could you download the latest version?

By the way, the FS3D.bxsf depends on the ” NumOccupied” because WannierTools only write out the energy bands close to the NumOccupied’th band.

QuanSheng

[Irene Aguilera]

Thank you very much for your reply.
The version I was using was V2.2.6 (2018.Apr.04). I have now downloaded the latest version (Develop branch Dec 11 2018) and it seems to work.
Best,
Irene

[Author]

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