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<p>40 iterations is not much for a problem like this. I have no idea
why your calculation went strange at the end of the first run, and
I doubt that anyone can guess.</p>
<p><br>
</p>
<p>Exactly. It looks quite reasonable until the big jumps in :ENE at
the end. I'd either continue, or restart from scratch. You must
have done something strange.....<br>
</p>
<blockquote type="cite"
cite="mid:CANkSMZBD-GVxqu3XDJB+kzu1UcYEspEH_dpUNXpqchNaL+94iA@mail.gmail.com">
<div dir="auto"><br>
<div dir="auto">Third, why are you using the bulk lattice
parameters? Particularly for surfaces you need to use the DFT
ones, especially in the surface plane.</div>
<div dir="auto"><br>
</div>
</div>
</blockquote>
Well, we do not know what the motivation and purpose of this
calculation is. But yes, for a surface one would usually use the
theoretical a,b lattice parameters, not the experimental ones (and
for a TMDC you could keep c constant, since PBE will not do a good
job).<br>
<blockquote type="cite"
cite="mid:CANkSMZBD-GVxqu3XDJB+kzu1UcYEspEH_dpUNXpqchNaL+94iA@mail.gmail.com">
<div dir="auto">
<div dir="auto">Fourth, why are you not relaxing? Not only is
this right, big movements will tell you that your slab is
wrong. Note: you cannot relax with -so.</div>
</div>
</blockquote>
TMDCs have van der Waals bonds between layers. So a relaxation makes
only sense with a vdW functional. PBE may drive the layers apart.<br>
<p><br>
</p>
<p>PS: A surface should always be done with TEMP. Actually,
init_lapw should automatically switch to TEMP if it detects a
surface. You do not have "tetrahedra" but only degenerate
triangles with a surface slab.<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:CANkSMZBD-GVxqu3XDJB+kzu1UcYEspEH_dpUNXpqchNaL+94iA@mail.gmail.com">
<div dir="auto">
<div dir="auto">
<div data-smartmail="gmail_signature" dir="auto">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering,
Northwestern University<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to
think what nobody else has thought" Albert Szent-Györgyi</div>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">On Mon, Feb 20, 2023,
05:09 pluto via Wien <<a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true" class="moz-txt-link-freetext">wien@zeus.theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
Prof. Marks, dear All,<br>
<br>
I am calculating a large slab of one of the 1T TMDC
materials, 30 unique <br>
atoms (this makes it 20 tri-layers, i.e. 20 vdW layers).<br>
<br>
The slab of the same material of half size, 15 unique
atoms (10 <br>
tri-layers) converged well.<br>
<br>
I am using TEMP 0.002 (first I tried with TETRA, but
restated with TEMP <br>
after some iterations). It is a spin-polarized calculation
with SOC. <br>
Inversion is present. Experimental lattice constant, slab
made with "x <br>
supercell", no relaxation. Slab looks good in xcrysden ("x
supercell" <br>
sometimes puts surface atoms wrongly, but I corrected
it.). I used 30 <br>
Bohr vacuum between layers. I use 36 k-points (klist
pasted below). <br>
Other parameters are WIEN2k default.<br>
<br>
<br>
<br>
</blockquote>
</div>
</div>
</div>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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