[Wien] Shifting atoms in struct file for wanniertools

[Asif Ali]

Dear all,

I am running wien2k + wannier90 + wanniertools to calculate the surface
state spectrum of NiTe2 as shown in ref. [Fig. 4(c) of *Chem. Mater.* 2018,
30, 14, 4823–4830].
I did the following -
1. DFT+SO calculation with NiTe2.struct
2. Wannierization with wannier90 -> match with wien2k bands
3. Prepared input for wanniertools

However, I run into one problem where wanniertools generates an incorrect
slab (one end is Ni terminated and another is Te, POSCAR-slab). To resolve
this, I shifted atoms in the struct file (NiTe2_shited.struct), but the
initialization in wien2k brings me back to the original structure. I have
checked many articles using wien2k with wanniertools to do such
calculations. I am still not able to resolve the problem.
I would be grateful if I can get any help from wien2k developers and users.
For reference I am attaching the structure files.
Sincerely
Asif
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