[Wien] Shifting atoms in struct file for wanniertools

[Peter Blaha]

I do not know about wanniertools.

However, I do not see any advantage of using a slab with 600 atom 
thickness. This is a complete overkill, in particular when you use 
inaccurate positions.

0.33333300  is NOT 1/3 !

I do not know how you generated the struct file, but usually all 
WIEN2k-tools recommend/ask about coordinates close to 1/3, ....

After fixing the positions, I'd use   x supercell   and generate a slab 
with eg. 5-7 triple-layers + vacuum. This is an easy calculation with 
just 15 atoms/cell and when you use eg. "fat bands" it is easy to 
identify surface states.

PS: Wien2k will always restore to highest symmetry. When you don't want 
this, "label" the two Te atoms as Te1 and 2. Then the symmetry programs 
will not change their position/multiplicity.

Am 24.11.2021 um 06:53 schrieb 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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