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<div class="moz-cite-prefix">Remove -orb from the 'x lapw1' steps:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html</a><br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html</a><br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html</a><br>
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On 4/28/2015 11:44 AM, saurabh samant wrote:<br>
</div>
<blockquote
cite="mid:CAOTGS4jpJovzkD-gK5GpbLFADdMfkFygPYFGQd2c6Kra3LFc5w@mail.gmail.com"
type="cite">
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<div>Respected Peter Blaha Sir,<br>
<br>
</div>
I have plotted the bandstructure in w2web
with the following commands:<br>
</div>
1. Create fecr2s4ggau.klist band<br>
</div>
2. x lapw1 -band -up -orb<br>
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3. x lapw1 -band -dn -orb<br>
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4. x lapwso -up -orb<br>
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5. edit fecr2s4ggau.insp<br>
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6. x spaghetti -up -so<br>
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7. plot bandstructure<br>
<br>
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Sir, eagerly waiting for your help and directions.<br>
<br>
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Thanking You,<br>
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Yours sincerely<br>
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Saurabh Samant<br>
<br>
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<div><br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Apr 28, 2015 at 10:48 PM, Peter
Blaha <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">How did
you create the bandstructure plot ? Please describe the
sequence of commands.<br>
<br>
It looks as if you did not plot the spin-orbit splitted
bands ?
<div>
<div class="h5"><br>
<br>
Am 27.04.2015 um 09:49 schrieb saurabh samant:<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
Dear WIEN2k users,<br>
<br>
I have done a spin-polarized GGA+SO+U calculation for
an AB2S4 compound.<br>
The fermi level at the dosplot is at the top of
valence band but in the<br>
bandstructureplot the fermi level is at the middle of
the valence and<br>
conduction band. But as far as I know it should be at
the top of valence<br>
band. So,why is this discrepancy. Plz help to fix this
problem. I am<br>
also attaching dosplot and bandstructure plot for your
reference.<br>
<br>
<br>
Thanking You,<br>
Yours sincerely<br>
Saurabh Samanta<br>
Ph.D. candidate<br>
NIT Raipur<br>
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