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You shouldn't modify case.in0abp unless you really know what you're
doing. Default parametrization usually works very well, and if you
want to change it, try the options that are given to you during
second init_mbj_lapw.<br>
<br>
A difference that big means that there is probably something wrong
earlier, especially if you don't have a very complicated case, you
shouldn't get a difference bigger than 20-30% (usually less, e.g.
GaAs is nearly perfect). Or if you have a very difficult material,
read the mbjlda paper because maybe it doesn't work perfectly for
your compound.<br>
<br>
I would try getting either a confident crystallographic data or
doing a proper geometry optimization once again. Both lattice
constants and atomic positions greatly influence the band gap and
overall band structure.<br>
<br>
Or if you really want to change the "c" parameter (which I wouldn't
do to solve a problem of 1.2eV difference), do it as it says in the
userguide by modifying the grr file.<br>
<br>
Best regards<br>
<br>
Maciej Polak<br>
<br>
<br>
<div class="moz-cite-prefix">On 11/14/2016 12:26 AM, Abderrahmane
Reggad wrote:<br>
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cite="mid:CAAD-0TkR_rFkALoB0VB61LBq1+HicQmswhb_T88hU3yXS7MrwQ@mail.gmail.com"
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<div dir="ltr">Thank you Mr Polak for your answer<br clear="all">
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<pre style="margin:0em">Yes, you are about the userguide as a unique reference.
</pre>
<pre style="margin:0em">I have followed the procedure of the first reference and I got results.
</pre>
<pre style="margin:0em">Another question:
</pre>
<pre style="margin:0em">I have got a gap value of 1.3 ev for my compound which is bigger than the experimental
</pre>
<pre style="margin:0em">value (0.1 ev) with the default value of -1.200000000000000E-002
</pre>
<div>for the c-parameter in the case.in0abp file.<br>
<br>
</div>
<div>Which value of c , I got a gap value of 0.1 ev?<br>
<br>
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<div>Best regards<br>
</div>
<div>-- <br>
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<div><font size="2"><span
style="color:rgb(0,0,255)">Mr:
A.Reggad</span>
<br>
<span
style="background-color:rgb(238,238,238)"><span
style="color:blue">Laboratoire
de Génie Physique</span></span><br>
</font></div>
<font size="2"><span
style="color:rgb(0,0,255)">Université
Ibn Khaldoun - Tiaret</span><br>
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<div><font size="2"><span
style="font-family:monospace"><span
style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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