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<div class="moz-cite-prefix">See section "4.5.9 modified
Becke-Johnson potential (mBJ) for band gaps" in the WIEN2k 14.2
usersguide [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ].<br>
<br>
There it mentions that you need in case.in0_grr:<br>
<br>
EX_GRR VX_GRR<br>
<br>
However, it looks like you probably get that error if you just
put:<br>
<br>
XC_MBJ<br>
<br>
However, as it shows in the usersguide, it is best not to edit
case.in0_grr by hand for that; just use init_mbj_lapw to do that
automatically.<br>
<br>
On 8/1/2016 3:20 AM, GM RAI wrote:<br>
</div>
<blockquote
cite="mid:CAP-H45p-Z2S52wrc=X-=GiXpaju1Oh8Y8hYBFs5tyRT2JH5UyA@mail.gmail.com"
type="cite">
<div dir="ltr">when we give XC_MBJ in the file in0_grr to run mBJ
the following error occur,
<div>lapw0 -grr is only for grr or screened exchange</div>
<div><br>
</div>
<div>> stop error</div>
<div><br>
</div>
<div><br>
</div>
<div>Regards<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Dr. G. Murtaza<br>
Assistant Professor <br>
Centre for Advanced Studies in Physics, 1-Church road<br>
G.C University, Lahore, Pakistan.<br>
Mobile# +92-3214263536<br>
Office# +92(42)99210938, Ext. 120<br>
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