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<p>I do not know about wanniertools.</p>
<p>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.</p>
<p>0.33333300 is NOT 1/3 ! <br>
</p>
<p>I do not know how you generated the struct file, but usually all
WIEN2k-tools recommend/ask about coordinates close to 1/3, ....</p>
<p>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.</p>
<p>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.<br>
</p>
<div class="moz-cite-prefix">Am 24.11.2021 um 06:53 schrieb Asif
Ali:<br>
</div>
<blockquote type="cite"
cite="mid:CABjmbOOc=mHC-ENQtjkw4Qdhd1DzGR6NzC7F+ZP1yqc0BnPQdw@mail.gmail.com">
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<div>Dear all,</div>
<div><br>
</div>
<div>I am running wien2k + wannier90 + wanniertools to calculate
the surface state spectrum of NiTe2 as shown in ref. [Fig.
4(c) of <span class="gmail-cit-title"><i>Chem. Mater.</i></span>
<span class="gmail-cit-year-info"><span>2018</span></span><span
class="gmail-cit-volume">, 30</span><span
class="gmail-cit-issue">, 14</span><span
class="gmail-cit-pageRange">, 4823–4830</span>]. <br>
</div>
<div>I did the following - <br>
</div>
<div>1. DFT+SO calculation with NiTe2.struct<br>
</div>
<div>2. Wannierization with wannier90 -> match with wien2k
bands<br>
</div>
<div>3. Prepared input for wanniertools</div>
<div><br>
</div>
<div>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. <br>
</div>
<div>I would be grateful if I can get any help from wien2k
developers and users. <br>
</div>
<div>For reference I am attaching the structure files. <br>
</div>
<div>Sincerely</div>
<div>Asif<br>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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