<div dir="ltr">Resp. Peter Blaha<div>yes sir, all these run with out <span style="font-size:12.8px">XXX Stop and a "timing" line.</span></div><div><span style="font-size:12.8px">Regards</span></div><div><span style="font-size:12.8px">Sikander</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 22, 2016 at 12:33 AM, 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: Did all these steps run without an error. It should just say<br>
XXX Stop and a "timing" line.<span class=""><br>
<br>
Am 17.07.2016 um 11:40 schrieb sikander Azam:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear All<br>
I did the calculations for a compound by using GGA+U. The calculations<br>
are well converged. But when i started calculating the properties, I<br>
found the band structure empty for both up and down states.<br>
For the band structure I give the following commands<br>
x lapw1 -orb -up<br>
x lapw1 -orb -dn<br>
x lapw2 -fermi -orb -up<br>
x lapw2 -fermi -orb -dn<br>
</blockquote>
<br></span>
These 4 steps above are absolutely unnecessary (but do not harm).<span class=""><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
x lapw1 -band orb -up<br>
x lapw1 -band -orb -dn<br>
</blockquote>
<br></span>
Did you create a case.klist_band file ? (Otherwise you should get an error)<span class=""><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
then did changes in insp file<br>
and give this command<br>
x spaghetti -orb -up<br>
x spaghetti -orb -dn<br>
</blockquote>
<br></span>
the "-orb" is not necessary (do x spaghetti -h to see all possible options), but again it should not harm.<br>
<br>
no error ???<br>
ls -alsrt : which files were generated by the last step ??? are they non-empty, can you look at case.spaghetti_ene and case.spaghetti_ps files ??<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
but when i did the plotting I found no bands in bandstructure<br>
Regards<br>
Azam<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br></span><span class="">
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