[Wien] wien2wannier interfaced with wien2k 17.1

[Jianpeng Liu]

Dear WIEN2k users and developers,

I am using wien2wannier to generate a tight-binding model for some
rare-earth compound including Ce.  Both spin-orbit coupling and
spin-polarization have been included in my calculation. The following is my
workflow:

1) Finish a scf calculation, then prepare_w2wdir wannier

2) init_w2w -up
  At this step, I have to specify the energy windows.

3) write_inwf -f wannier
  At this step, I have to input the minimal and maximal band indices
exported from the previous step, then specify the projections of the
Wannier functions. I want to project onto 5 Ce d orbitals, but I made two
identical copies of projections, i.e.:
Ce:d
Ce:d
One for spin-up, and the other for spin-dn, so in total there are 10
projections. I copied the generated file wannier.inwf to wannier.inwfup and
wannier.inwfdn. Now both wannier.inwfup and .inwfdn have 10 projections,
but actually there are only 5 orbitals without the spin degrees of freedom.
Did I do it correctly?

4) Then I wrote a wannier.win file by myself, in which there
are 10 *spinor* Wannier-function projections, and I set spinors=.true. (is
this correct?).

5)With all the inputs generated from the previous steps, I re-run the lapw1
calculation on the full BZ mesh, run wannier90 -pp to generate .nnkp file,
run w2w, and then finally wannier90:
  x lapw1 -up -p
  x lapw1 -dn -p
  x lapwso -up -p
  x wannier90 -pp
  x w2w -so -up -p
  x w2w -so -dn -p
  x wannier90 -so

The above is my workflow of wien2wannier.  The code seems to be running
well, but I am not sure if I did everything correctly. In particular I am
worried that there are 2 identical copies of the orbital projections in
both wannier.inwfup and .inwfdn. I would like to make sure that it is
correct. I would greatly appreciate your help.

Best,
Jianpeng
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