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<div class="moz-cite-prefix">The format changed from numbers to
keywords (i.e., 28 changed to XC_MBJ).<br>
<br>
In WIEN2k 11, indxc in case.in0 was changed manually by hand to
28. In WIEN2k 14.2, it is automatically changed by the
init_mbj_lapw script.<br>
<br>
The updates page [1] shows that init_mbj_lapw was updated in
WIEN2k 16.1. Thus, it is recommended to upgrade your WIEN2k
version to 16.1.<br>
<br>
If you upgrade, in the WIEN2k 16.1 usersguide [2], the keywords
for indxc are given under section 7.1.3 on page 111, and the use
of init_mbj_lapw is described under section "4.5.10 modified
Becke-Johnson potential (mBJ) for band gaps" on page 56. If not,
refer to the WIEN2k 14.2 usersguide in your SRC folder and look
for the corresponding information.<br>
<br>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
<br>
On 1/26/2017 2:26 AM, GM RAI wrote:<br>
</div>
<blockquote
cite="mid:CAP-H45rbGRsjAKgHf6vMoMx-kAk1QiN4Y=cA3rkf_yJS8V-Jsg@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Wien2k user
<div><br>
</div>
<div>In Wien2k version 11, while applying mBJ method, during
SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the
case of 14.2 version we are unable to locate 5 or 28.</div>
<div><br>
</div>
<div>Kindly help, it would be a great help. <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>
</div>
</div>
</div>
</div>
</blockquote>
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