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<p>If it helps, there are the following related posts:</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html</a><br>
<br>
Regarding the super.in0 error, if you have a folder X, usually you
have X.struct in the folder that you use to create X_super.struct
(generated by "x supercell"). Did you use the same directory for
your supercell after that:<br>
<br>
save_lapw -d X_unitcell<br>
cp X_super.struct X.struct<br>
init_lapw <- Used to create X.in0<br>
<br>
or did you create a new Y folder (called super) for the supercell
calculation; for example, using something like:<br>
<br>
mkdir super<br>
cp super.struct ./super/super.struct<br>
cd super<br>
init_lapw <- Used to create super.in0<br>
<br>
However, I cannot be of much help beyond that.<br>
<br>
<div class="moz-cite-prefix">On 6/26/2018 4:42 PM, prasad jayasena
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1228355240.3092903.1530052925954@mail.yahoo.com">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">Dear developers and users</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;"><br>
</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">I need to calculate work function
of a semiconductor. I have not done this calculation before.</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;"><br>
</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;"> I tried to complete the MgO
example in the web (2016-work shop by prof. Blaha) and watched
the video too. It explains the way for creating supercell
nicely and I could generate the seven layer supercell with a
gap. But after that I am lost.</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;"><br>
</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">Can anyone tell me what I have to
do next please? I tried running scf, but it crashed with the
error <span>"stop error: the required input file super.in0
for the next step could not be found"</span></div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;"><span><br>
</span></div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">Can I do this for systems with
hubbard U and Spin Orbital coupling, If possible how I should
add them?</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">Thank you in advance.</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;"><br>
</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">Prasad<br>
</div>
</div>
</blockquote>
<br>
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