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<div class="moz-cite-prefix">Create a structure (case.struct) that
mimics the thin film; a common approach seems to be to construct a
supercell of an isolated slab in vacuum with two free surfaces.
Then, calculate the electronic and structural properties as usual.
[3. on page 3 of
<a class="moz-txt-link-freetext" href="http://www2.fizik.usm.my/tlyoon/research/ferroelectrics.pdf">http://www2.fizik.usm.my/tlyoon/research/ferroelectrics.pdf</a>]<br>
<br>
If you do a search, you will likely find other slab (or supercell)
models that you might consider [e.g., slide 6 of
<a class="moz-txt-link-freetext" href="http://msc.psu.edu/events/2007wien2kworkshop/saul.pdf">http://msc.psu.edu/events/2007wien2kworkshop/saul.pdf</a>]<br>
<br>
Also, see the previous post:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07218.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07218.html</a><br>
<br>
In particular, I think the post is referring to slide 31
Supercells and 33 Surfaces of "Introduction to the WIEN2k code
(P.Blaha)" at:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/</a><br>
<br>
However, you will also likely find the FAQ
[<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/supercells.html">http://www.wien2k.at/reg_user/faq/supercells.html</a>] and the Wien2k
usersguide useful.<br>
<br>
On 12/22/2013 9:20 PM, DibyaR Prakash wrote:<br>
</div>
<blockquote
cite="mid:CAC2jQvKMoG_JnnzgyPiih2Z78E++iZDKu5Vs1gyFFM51vr286A@mail.gmail.com"
type="cite">
<div dir="ltr"><span
style="color:rgb(68,68,68);font-family:'Helvetica
Neue',Helvetica,Arial,sans-serif;font-size:14.399999618530273px;line-height:21px">What
is the procedure to make a thin film and to do its calculation
in wien2k? Can any one provide me the procedure?</span><br>
</div>
</blockquote>
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