<div dir="ltr">Thank you for the reply . I ran the following commands for the SOC pdos<div><div>x lapw1 -up -p</div><div>x lapw1 -dn -p</div><div>x lapwso -up -p</div><div>x lapw2 -qtl -up -p </div><div>x lapw2 -qtl -dn -p</div><div>x tetra -up -p</div><div>x tetra -dn -p</div></div><div><br></div><div>But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals (S,P,D) of different atom. </div><div>Can I run as <b>configure_int_lapw -b total 1 tot, s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 </b>... manually . I did not find this in UG.</div><div> </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 2, 2016 at 2:24 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">You have to use the qtl program for that.<br>
<br>
Please read the UG how to set the input.<br>
<br>
And of course, you have to edit <a href="http://case.int" rel="noreferrer" target="_blank">case.int</a> manually and set the proper column values.<span class=""><br>
<br>
On 03/02/2016 08:17 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="">
Dear all,<br>
I want to calculate PDOS in SOC case . I do not know how to set for the<br>
various J-bands interactively like we are setting for the e-g and t-2g bands<br></span>
by running *configure_int_lapw -b *. I searched in UG but did not find<span class=""><br>
there. Can anybody guide me how to set bands for SOC 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></span>
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