[Wien] Shifting atoms in struct file for wanniertools

[Asif Ali]

I  am able to do the calculations after considering your suggestion.

Thank You very much
Regards
Asif

On Wed, Nov 24, 2021 at 8:11 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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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> --
> -----------------------------------------------------------------------
> 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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