<div dir="ltr">Dear Gavin<div>Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?</div><div><br></div><div><blockquote type="cite" style="font-size:12.8000001907349px"><div dir="ltr"><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"><span style="background-color:rgb(255,255,255)"><font color="#274e13">================== case.inorb =====================
3 <font>2</font> 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb</font></span></pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"><span style="background-color:rgb(255,255,255)"><font color="#274e13"> 2 1 2 iatom nlorb, lorb</font></span></pre><span style="background-color:rgb(255,255,255)"><font color="#274e13"> 8. Bext
1. 0.62487 0. direction
==============================================
================== case.indm =====================
-9. Emin cutoff energy
2 number of atoms for which density matrix is calculated
1 1 2 index of 1st atom, number of L's, L1</font></span></pre><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"><pre style="white-space:pre-wrap;font-family:courier,'courier new',monospace;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"><span style="background-color:rgb(255,255,255)"><font color="#274e13"> 2 1 2 dtto for 2nd atom, repeat NATOM times</font></span></pre><span style="background-color:rgb(255,255,255)"><font color="#274e13"> 0 0 r-index, (l,s)index
=============================================</font><font color="#444444">=</font></span></pre></div></blockquote></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><span class="">
<br>
<blockquote type="cite">
<div dir="ltr">
<div>Many thanks for your guidance. Actually my system has
magnetic (2) and non-magnetic (3) species. As B_ext. means we
are apply magnetic field on the whole system then why do we
need to select <span style="font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6000003814697px;white-space:pre-wrap">natorb</span> =
2 ?</div>
</div>
</blockquote>
<br>
</span><font color="#000099">Bext is applied to the iatoms (i.e., <font color="#006600">in atomic spheres</font>) that you specify in
case.inorb. The program searches for file case.vorbup, if it
finds it, Bext energy is add to Vxc <font color="#006600">in
atomic spheres</font> and in interstitial region [
<a href="http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf</a>
(section "4.1 LAPW0 package" on page 6)]. </font><br><span class="">
<br>
<blockquote type="cite">
<div dir="ltr">
<div>Secondly could you please clarify to me about "<span style="color:rgb(0,0,153);font-size:12.8000001907349px">adjusting
the "direction of Bext in terms of lattice vectors" line in
case.inorb.</span><font style="font-size:12.8000001907349px" color="#000000"><font color="#000099"> </font></font>". Any
example please or guidance that how to make it.</div>
</div>
</blockquote>
<br>
</span><font color="#000099">For example, <br>
<br>
y = x*tan(theta) = 1*tan(32 degrees) = <font color="#006600">0.62487</font>
[ <a href="https://en.wikipedia.org/wiki/Trigonometry" target="_blank">https://en.wikipedia.org/wiki/Trigonometry</a> ]<br>
<br>
Consider a cubic lattice with the "direction of Bext in terms of
lattice vectors" set to:<br>
<br>
1 <font color="#006600">0.62487</font> 0<br>
<br>
Calculation of the angle between vector (1,0,0) and vector (</font><font color="#000099"><font color="#000099">1,0.62487,0</font>) with
octave:<br>
<br>
username@computername:~/wiendata/case$ octave<br>
octave:1> a=[1 0 0]<br>
a = <br>
1 0 0 <br>
octave:2> b=[1 0.62487 0] <br>
b = <br>
1.00000 0.62487 0.00000 <br>
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) <br>
angle_rad = 0.55851 <br>
octave:4> angle_deg=angle_rad*180/pi <br>
angle_deg = 32.000<br>
</font><br>
<font color="#000099">This gives an angle of 32 degrees with respect
to the (100) axis.<br>
<br>
Reference:
<a href="http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925" target="_blank">http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925</a><br>
</font><br>
<img src="cid:part1.02070908.02000808@crimson.ua.edu" alt=""><br>
<br>
<br>
</div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
</div>