<div dir="ltr"><div>I am able to do the calculations after considering your suggestion.</div><div><br></div><div>Thank You very much</div><div>Regards</div><div>Asif</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 24, 2021 at 8:11 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<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>Am 24.11.2021 um 06:53 schrieb Asif
Ali:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<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><i>Chem. Mater.</i></span>
<span><span>2018</span></span><span>, 30</span><span>, 14</span><span>, 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></fieldset>
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<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>
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