<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="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">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 class=""><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 class="">
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 class=""><br>
in UG.<br>
<br>
On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha<br></span><span class="">
<<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">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 class=""><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>
<br>
<br>
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