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In a terminal ($ is a bash shell):<br>
<br>
$ x -h lapw1 | tail -1<br>
x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band
-nmat_only -nmr -scratch dir]<br>
$ x -h spaghetti | tail -1<br>
x spaghetti [-up/-dn -so -p -hf -enefile]<br>
<br>
Using "x -h PROGRAMNAME" above, the -eece flag is not given as a
valid option for lapw1 and spaghetti.<br>
<br>
In w2web, with spin polarized and eece checked under
Execution->run SCF, the Tasks->Bandstructure gives with Spin
UP selected:<br>
<br>
create case.klist_band<br>
x lapw1 -band -up -orb (orb boxes are unchecked, but they can be
manually checked [1])<br>
x lapw1 -band -dn -orb (the -c flag should be dropped so that it can
be automatically detected [2])<br>
<div dir="ltr">
<div>edit case.insp (insert EF value into the file)<br>
x spaghetti -up<br>
</div>
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<br>
[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00815.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00815.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html</a><br>
<br>
<blockquote
cite="mid:CAAD-0TnCVPP_t_pe=Sa4JniePKGiyO_D+j7vw_m-hvA8Dyzk+A@mail.gmail.com"
type="cite">
<div dir="ltr">I have found the procedure for DFT+U and I have
deduct that for onsite hybrid as follows and I want to know if
it's correct:<br>
<br>
<span style="font-size:large"></span>
<div>
<ul>
<li><b><span style="color:red">Band Structure</span></b></li>
</ul>
<div>
<ol>
<li>copy case.klist (case= hcp,fcc,bcc,sc)</li>
<li>copy case.insp and enter the value of Efermi in
case.scf2</li>
<li>verify Emin Emax (-3.5 3.5)in the files case.in1(c),
case.klist </li>
<li>x lapw1(c) -band -up -eece</li>
<li>x lapw1(c) -band -dn -eece</li>
<li>x spaghetti (-c) -up -eece</li>
<li>x spaghetti (-c) -dn -eece <br>
</li>
</ol>
</div>
</div>
</div>
</blockquote>
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