<div dir="ltr">Thank you very much for the prompt reply . I have one more query . How to set the jcol values for the p3/2 and the rest d values . Can I configure <a href="http://case.int">case.int</a> manually by running <b>configure_int_lapw -b ?</b><div>As we know for d case jcol=6 so can i write jcol for other d as</div><div> 6 d</div><div> 7 d5/2(-5/2)</div><div> 8 d3/2(-3/2)</div><div> 9 d1/2(-1/2)</div><div> 10 d1/2(1/2)</div><div> 11 d3/2(3/2)</div><div> 12 d5/2(5/2)</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>No, don't put the txt(1,-1) line in
<a href="http://case.int" target="_blank">case.int</a>. The qtltext.f file contains the labels that are printed
to case.qtl depending on how QSPLIT and l are set in case.inq.
The qtltext.f can just be used as a reference to help determine
what QSPLIT and Ls to set in case.inq.<br>
<br>
In <a href="http://case.int" target="_blank">case.int</a>, jcol needs to be specified for p1/2(-1/2) etc. The
jcol probably needs to be set to 4 for p1/2(-1/2). However, you
have to check and set it according to the labels in case.qtl [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html</a>
]. <br>
<br>
In your <a href="http://case.int" target="_blank">case.int</a>, you have 6 Number of DOS-cases. The lines from
total-DOS to p-1/2. However, it looks like you told the program
the you only want to use the first 4 Number of DOS-cases from
total-DOS to p-O.<div><div class="h5"><br>
<br>
On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr">Thank you for the reply. Yes, I set QSPLIT to -1
and L to 1 in case.inq file. Shall I put
txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
relativistic' in <a href="http://case.int" target="_blank">case.int</a> file ? I am confused how
to get these density of states in case.dosevup file . I also
checked the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me.</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Mar 3, 2016 at 2:06 PM, Gavin
Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>For example, did you set QSPLIT to -1 and L to 1 for
p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL
technical report
($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'
<div>
<div><br>
<br>
On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:<br>
</div>
</div>
</div>
<div>
<div>
<blockquote 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 href="http://case.int" target="_blank">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 href="http://case.int" target="_blank">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 href="http://case.int" target="_blank">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 href="mailto:pareshchandra@iiserb.ac.in" target="_blank"></a><a 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>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Mar 2,
2016 at 3:08 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank"></a><a 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">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 href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank"></a><a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank"></a><a 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 href="http://case.int" rel="noreferrer" target="_blank">case.int</a>
<<a 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>
</blockquote>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div></div></div>
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