<div dir="ltr">thanks, it worked. <br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><b>Soumen Kumar Bag</b><div><b>Physical Science Dept.</b></div><div><b>IISC</b></div><div><br></div></div></div>
<br><div class="gmail_quote">On Tue, Dec 29, 2015 at 3:09 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">Yes, you miss the   -orb   option in the lapw1 lines.<br>
<br>
checkout    the file   :log to see how the scf calculations is done in the individual steps.<span class=""><br>
<br>
<br>
Am 29.12.2015 um 08:26 schrieb Soumen Bag:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear User and expert,<br>
<br>
I am doing GGA+U calculation of AFM NiO. I am using the structure file<br>
given in SRC and NiO.inorb as mentioned in user guide.<br>
<br>
<br>
my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is<br>
showing around 1.3 ev. i used following steps for dos calculation.<br>
x lapw1 -up<br>
x lapw1 -dn<br>
x lapw2 -qtl -up<br>
x lapw2 -qtl -dn<br>
x tetra -up<br>
x tetra -dn<br>
<br>
am i missing something?<br>
any help will be appreciated.<br>
<br>
Thanks,<br>
<br></span>
*Soumen Kumar Bag*<br>
*Physical Science Dept.*<br>
*IISC*<br>
<br>
<br>
<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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