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<div class="moz-cite-prefix">For example, did you set QSPLIT to -1
and L to 1 for p1/2(-1/2),p1/2(1/2) in case.inq as described in
the QTL technical report
($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in
the UG. Though, it might be easier to reference
$WIENROOT/SRC_qtl/qtltext.f, where you can see
p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):<br>
<br>
txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
relativistic'<br>
<br>
On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:<br>
</div>
<blockquote
cite="mid:CAC+4iu0_wP1pCuuPQUDSdxTLe48ZmZwvmv+Y8HbVQ0Z0p820Hw@mail.gmail.com"
type="cite">
<div dir="ltr">Hi Sir, I did the calculation using <b>x qtl -p
-so</b> . In the case.qtlup file it's showing all kind of
splitting. But I am unable to
<div>configure it in <a moz-do-not-send="true"
href="http://case.int">case.int</a>. It is only picking for
total s,p,d not p1/2,p(-1/2)... etc while running x tetra . I
edited the <a moz-do-not-send="true" href="http://case.int">case.int</a>
file manually as follows</div>
<div>
<div>-0.50 0.002 1.500 0.003 #Emin, DE, Emax,
Gauss-Broad</div>
<div> 4 N 0.000 #Number of
DOS-cases,G/L/B broadening (Ry)</div>
<div> 0 1 total-DOS</div>
<div> 20 1 tot-O</div>
<div> 20 2 s-O</div>
<div> 20 3 p-O</div>
<div> 20 4 p1/2</div>
<div> 20 5 p-1/2</div>
<div>SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of
summands</div>
<div>2 5 # this sums dos-cases 2+5 from the
input above</div>
</div>
<div><br>
</div>
<div>Kindly guide me how to set the <a moz-do-not-send="true"
href="http://case.int">case.int</a> file such that It will
pick up all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..)
etc in the x tetra calculation. </div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Mar 2, 2016 at 4:44 PM, Paresh
Chandra Rout <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Hello Sir, I read the UG and followed the
steps you had suggested . But one thing I found in my
case.inq file is that
<div>the QSPLIT value is -2 for all the atom, which is for
general dos as per UG . Shall I modify it to 0 or -1 as
mentioned in UG ? Can you little bit explain what it
does basically ?</div>
</div>
<div class="HOEnZb">
<div class="h5">
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Mar 2, 2016 at 3:08
PM, Peter Blaha <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a></a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">First
of all your sequence is anyway wrong, because you
get a DOS WITHOUT spin-orbit. You need to add
-so to the lapw2 steps.<br>
<br>
And secondly, as I said before:<br>
<br>
Instead of the x lapw2 -qtl ... steps, you need
to use the qtl program (x qtl ....)<br>
<br>
And NO: you cannot use configure_int<span><br>
<br>
On 03/02/2016 10:31 AM, Paresh Chandra Rout
wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0 0
0 .8ex;border-left:1px #ccc
solid;padding-left:1ex"><span>
Thank you for the reply . I ran the following
commands for the SOC pdos<br>
x lapw1 -up -p<br>
x lapw1 -dn -p<br>
x lapwso -up -p<br>
x lapw2 -qtl -up -p<br>
x lapw2 -qtl -dn -p<br>
x tetra -up -p<br>
x tetra -dn -p<br>
<br>
But my confusion is how to set the 1/2,3/2,5/2
values for various<br>
orbitals (S,P,D) of different atom.<br>
</span>
Can I run as *configure_int_lapw -b total 1 tot,<br>
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *...
manually . I did not find this<span><br>
in UG.<br>
<br>
On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha<br>
</span><span>
<<a moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at"
target="_blank">pblaha@theochem.tuwien.ac.at</a>
<mailto:<a moz-do-not-send="true"
href="mailto:pblaha@theochem.tuwien.ac.at"
target="_blank">pblaha@theochem.tuwien.ac.at</a>>>
wrote:<br>
<br>
You have to use the qtl program for
that.<br>
<br>
Please read the UG how to set the input.<br>
<br>
</span>
And of course, you have to edit <a
moz-do-not-send="true" href="http://case.int"
rel="noreferrer" target="_blank">case.int</a>
<<a moz-do-not-send="true"
href="http://case.int" rel="noreferrer"
target="_blank">http://case.int</a>>
manually<span><br>
and set the proper column values.<br>
<br>
On 03/02/2016 08:17 AM, Paresh Chandra
Rout wrote:<br>
<br>
Dear all,<br>
I want to calculate PDOS in SOC case .
I do not know how to set<br>
for the<br>
various J-bands interactively like we
are setting for the e-g<br>
and t-2g bands<br>
by running *configure_int_lapw -b *. I
searched in UG but did<br>
not find<br>
there. Can anybody guide me how to set
bands for SOC<br>
interactively ?<br>
Any help would be highly appreciated.<br>
w<br>
<br>
Kind Regards<br>
Paresh Chandra Rout<br>
Research Scolar<br>
Indian Institute of Science education
and Research Bhopal<br>
</span></blockquote>
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