<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<font color="#000099">For my comments, see below.</font><br>
<br>
<blockquote type="cite"
cite="mid:CAJYci+RkD+4DM=x6oerzQg2Q=kYoaqjaDFAsbrESte4QjgGu5w@mail.gmail.com">
<div dir="ltr">
<div>I got the point but I still have some doubts.<br>
</div>
<div><br>
</div>
<div>My system is half metallic. For -up it is metallic while
for -dn channel it is a semiconductor.</div>
<div><br>
</div>
<div>So in case of semiconductor, the value of tetra in
case.in2/c could be same <br>
</div>
<div>(TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL <wbr>
eval) <br>
</div>
<div>while for a metallic case, it should be <br>
</div>
<div>TETRA 101.0 (GAUSS,ROOT,TEMP,TETRA,ALL <wbr>
eval).</div>
</div>
</blockquote>
<font color="#000099"><br>
This is for -sp without -so as you mention below, right? If so,
that is probably okay. Or to be "safe", use the 101 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html</a>
].</font><br>
<br>
<blockquote type="cite"
cite="mid:CAJYci+RkD+4DM=x6oerzQg2Q=kYoaqjaDFAsbrESte4QjgGu5w@mail.gmail.com">
<div dir="ltr">
<div>steps followd:<br>
</div>
<div><br>
</div>
<div>
<div><br>
</div>
<div>runsp_lapw -p -ec 0.0001 -so -cc 0.0001 -i 300 -NI</div>
<div><br>
</div>
x kgen -so : increase k-points. <br>
</div>
<div><br>
</div>
<div>Query: 1: For optical properties (assuming that for -up
state it is metallic and for other it is semiconductor): <br>
</div>
<div><br>
#<br>
x_lapw lapw1 -p -up (with TETRA 101.0)<br>
x_lapw lapw1 -p -dn (with TETRA 0.000)<br>
x_lapw lapwso -up -p (with TETRA 101.0) <br>
x_lapw lapw2 -p -fermi -up -so (with TETRA 101.0) <br>
x_lapw lapw2 -p -fermi -dn -so (with TETRA 0.000) <br>
x_lapw optic -so -up -p (with TETRA 101.0)<br>
x_lapw optic -so -dn -p (with TETRA 0.000) <br>
x_lapw joint -up -p (with TETRA 101.0)<br>
x_lapw joint -dn -p (with TETRA 0.000)<br>
addjoint_updn_lapw<br>
x_lapw kram</div>
<div><br>
</div>
<div>Is the above steps are right? I am in doubt as there is
not lapwso -dn used. <br>
</div>
</div>
</blockquote>
<br>
<font color="#000099">No, see next comment below.</font><br>
<br>
<blockquote type="cite"
cite="mid:CAJYci+RkD+4DM=x6oerzQg2Q=kYoaqjaDFAsbrESte4QjgGu5w@mail.gmail.com">
<div dir="ltr">
<div>I got confused from the thread provided Prof. Peter. <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html</a><br>
</div>
<div><br>
</div>
where he suggested to follow:<br>
<br>
runsp -so # spin-polarized + SO<br>
x optic -up -so<br>
x joint -up<br>
x kram -up (n<b>o addjoint-updn</b>)<br>
<br>
provided that I use "joint.f" provided in above thread. <br>
<br>
As he also did not mention lapw1, lapwso, lapw2, etc. <tt><br>
</tt>
<div>
<pre style="margin:0em"><tt>
</tt></pre>
</div>
<div><br>
</div>
<div>Please correct me in above steps. <br>
</div>
</div>
</blockquote>
<br>
<font color="#000099">Yes, I would use that provided "joint.f" with
WIEN2k 17.1 and utilize those steps in that thread. Select OPTIC
from the menu in w2web, there you should see that the kgen, lapw1,
and lapw2 steps are "optional" unless you are changing the
k-mesh. For changing the k-mesh, it looks like that would need [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html</a>
]:<br>
<br>
x kgen -so<br>
x lapw1 -up<br>
x lapwso -up<br>
<br>
For brevity, it seems that the lapw2 step was omitted in that post.
So you could add it:<br>
<br>
x lapw2 -fermi -up -so<br>
</font><br>
<blockquote type="cite"
cite="mid:CAJYci+RkD+4DM=x6oerzQg2Q=kYoaqjaDFAsbrESte4QjgGu5w@mail.gmail.com">
<div dir="ltr">
<div>Next query is for band structure:</div>
<div> <br>
</div>
<div><br>
</div>
<div>Query: 2 For bands<br>
</div>
<div><br>
</div>
<div>I followed below steps to calculate the dispersion curve:</div>
<br>
<div><br>
x_lapw lapw1 -band -p -up<br>
x_lapw lapw1 -band -p -dn<br>
x_lapw lapwso -p -up
>>> I did not use lapwso -dn as it is not supported.<br>
</div>
</div>
</blockquote>
<br>
<font color="#000099">You don't use lapwso -dn, because lapwso mixes
the spin up and dn together [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03239.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03239.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00607.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00607.html</a>
].<br>
<br>
The -up switch on lapwso just tells the program it needs to run
for a spin-polarized case [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html</a>
].<br>
</font><br>
<blockquote type="cite"
cite="mid:CAJYci+RkD+4DM=x6oerzQg2Q=kYoaqjaDFAsbrESte4QjgGu5w@mail.gmail.com">
<div dir="ltr">
<div>x_lapw lapw2 -so -band -qtl -p -up<br>
x_lapw lapw2 -so -band -qtl -p -dn<br>
x_lapw spaghetti -so -p -up<br>
x_lapw spaghetti -so -p -dn<br>
</div>
<div>(results are same when I use -c with lapw1, lapw2 and
lapwso; tested as it used case.in2c file)<br>
</div>
</div>
</blockquote>
<br>
<font color="#000099">If you using the x script with a program such
as lapw2 like above (i.e., the "x program" lines seen above), it
is recommended not use the "-c" flag. This is because WIEN2k will
automatically detect what it should be and adds it internally if
it is needed [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16066.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16066.html</a>
]. It is able to this by checking if the case directory has the
case.in1 and case.in2 files (non-complex) or a case.in1c and
case.in2c files (complex). So be careful not to create those
files by hand yourself (unless you know what your doing), you
should let the init_lapw script (or possibly other scripts) do
that.</font><br>
<br>
<blockquote type="cite"
cite="mid:CAJYci+RkD+4DM=x6oerzQg2Q=kYoaqjaDFAsbrESte4QjgGu5w@mail.gmail.com">
<div dir="ltr">
<div>The system is PbCrO3. For -sp (without -so) case it is
semiconductor for -up state while metallic for -dn state.</div>
<div> <br>
</div>
<div>In case of -sp+-so (with above steps), it is metallic for
both stated (-up and -dn). <br>
</div>
<div><br>
</div>
<div>Where have I mistaken?</div>
</div>
</blockquote>
<br>
<font color="#000099">I'm not an expert on half metallics with
optic, so I could be wrong. However, it looks like you answered
your own question. For the -sp without -so, it looks like you can
do the -up state for the semiconductor and -dn state for the
metallic. This you could do for the Imag(epsilon) as it can be
plotted separately, but the Real(epsilon) would need to be
combined [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16536.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16536.html</a>
].<br>
<br>
For the -sp with -so, the spin orbit couples the spin up and dn
together. So it seems that you can only get a single mixed
metallic-semiconductor case as you have mentioned above.<br>
</font><br>
</body>
</html>