<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv1584532288"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div id="yiv1584532288yui_3_7_2_15_1357410987351_39"></div><div id="yiv1584532288yui_3_7_2_15_1357410987351_39"><pre id="yiv1584532288yui_3_7_2_15_1357410987351_71">Dear WIEN2k users</pre>
<div id="yiv1584532288yui_3_7_2_15_1357410987351_74" class="yiv1584532288MsoNormal">I am running wien2k_12, I am trying <span style=""> </span>So calculation first time using InSb crystal .
I face <span id="yiv1584532288yui_3_7_2_15_1357410987351_59" style=""> </span>some problems when I want to
perform the so calculations :</div>
<div class="yiv1584532288MsoNormal">1- I don<sup>,</sup>t know how should I edit the Insb. inso for
the system that is not a spinpolarized system.</div>
<div id="yiv1584532288yui_3_7_2_15_1357410987351_63" class="yiv1584532288MsoNormal"><b id="yiv1584532288yui_3_7_2_15_1357410987351_68">WFFIL</b></div>
<div class="yiv1584532288MsoNormal"><b><span style=""> </span>4<span style=""> </span>1<span style="">
</span>0<span style="">
</span>llmax,ipr,kpot </b></div>
<div class="yiv1584532288MsoNormal"><b><span style=""> </span>-10.0000<span style=""> </span>1.50000<span style=""> </span>emin,emax (output energy window)</b></div>
<div class="yiv1584532288MsoNormal"><b><span style=""> </span>0.<span style=""> </span>0.<span style="">
</span>1.<span style=""> </span>direction of
magnetization (lattice vectors)</b></div>
<div class="yiv1584532288MsoNormal"><b><span style=""> </span>NX<span style=""> </span>number of atoms for
which RLO is added</b></div>
<div class="yiv1584532288MsoNormal"><b><span style=""> </span>NX1<span style=""> </span>-4.97<span style="">
</span>0.0005<span style=""> </span>atom number,e-lo,de
(case.in1), repeat NX times</b></div>
<div class="yiv1584532288MsoNormal"><b><span style=""> </span>0 0 0 0 0<span style=""> </span>number of atoms for which
SO is switch off; atoms</b></div>
<div class="yiv1584532288MsoNormal" dir="RTL" style="text-align:right;direction:rtl;unicode-bidi:embed;"><b><span dir="LTR" style="
"> </span></b></div>
<div class="yiv1584532288MsoNormal" dir="RTL" style="text-align:left;direction:rtl;unicode-bidi:embed;" align="right"><span dir="LTR" style=""><span style=""> </span><span
style=""> </span>for
InSb crystal in line 4,5 and 6.</span><span dir="RTL"></span><span style=""><span dir="RTL"></span> </span><span dir="LTR"></span><span dir="LTR" style="
"><span dir="LTR"></span><span style=""> </span>What are the direction of magnetization, NX
and NX1</span><span dir="RTL"></span><span style=""><span dir="RTL"></span> </span><span dir="LTR"></span><span dir="LTR" style=""><span dir="LTR"></span><span style=""> </span></span></div>
<div class="yiv1584532288MsoNormal" dir="RTL" style="text-align:right;direction:rtl;
unicode-bidi:embed;"><span dir="LTR"> </span></div>
<div class="yiv1584532288MsoNormal" dir="RTL" style="text-align:right;direction:rtl;
unicode-bidi:embed;"><span dir="LTR" style="
"> </span></div>
<pre><b><span style="font-size:11.0pt;">2- I want to calculate the band gap of this compound using modified Beck-Johnson potential (mbj) </span></b><b><span style="font-size:11.0pt;">, so I <span style=""> </span>want to perform mbj calculations with so, but I do not know how should I do that, for performing<span style=""> </span>the calculations of band gap using mbj potential I <span style=""> </span>use the following steps:</span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">1-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Running regular initialization and scf </span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">2-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span
style="font-size:11.0pt;">Creating. Inm_vresp</span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">3-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Editing InSb. In0 and setting <span style=""> </span>R2V option.</span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">4-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Running <span style=""> </span>one more scf cycle .</span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">5-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Savinge the calculation.</span></b></pre><pre
style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">6-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Editing theInSb.in0 and changing the functional to option indxc=28</span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">7-<span style="font:7.0pt;">
</span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr to 50.</span></b></pre><pre style="margin-left:36.0pt;"><b><span style="font-size:11.0pt;"><span style="">8-<span style="font:7.0pt;"> </span></span></span></b><span dir="LTR"></span><b><span style="font-size:11.0pt;">Running another scf cycle.</span></b></pre>
<div class="yiv1584532288MsoNormal" dir="RTL" style="text-align:left;direction:rtl;unicode-bidi:embed;" align="right"><span style="" lang="FA"> </span></div>
<span id="yiv1584532288yui_3_7_2_15_1357410987351_57" style="font-size:11.0pt;line-height:105%;
">On the other hand for
doing so calculations, after generating the structure file and initializing, I
run a scf cycle with SO option, but I don<sup>,</sup>t know <span style=""> </span>what should I do when I want to run a scf
cycle with so option and mbj potential.</span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;" id="yiv1584532288yui_3_7_2_15_1357410987351_72"><span id="yiv1584532288yui_3_7_2_15_1357410987351_57" style="font-size:11.0pt;line-height:105%;
">best regards</span></div><div id="yiv1584532288yui_3_7_2_15_1357410987351_76" style="color:rgb(0, 0, 0);font-size:11pt;background-color:transparent;font-style:normal;"><span id="yiv1584532288yui_3_7_2_15_1357410987351_57" style="font-size:11.0pt;line-height:105%;
">sahraii<br></span></div></div></div></div></div></body></html>