<div dir="ltr">Dear Gavin<div>Thank you very much for your prompt response. What I understood is</div><div>1. run init_lapw</div><div>2. add case inorb and case.indm files with format as (<span style="background-color:rgb(255,255,0)">I have two magnetic ions Co</span>)</div><div><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6000003814697px">================== case.inorb =====================
3 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6000003814697px"><pre style="font-family:courier,'courier new',monospace;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"> 2 1 2 iatom nlorb, lorb</pre> 8. Bext
0. 0. 1. direction
==============================================
================== case.indm =====================
-9. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 1 2 index of 1st atom, number of L's, L1</pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6000003814697px"><pre style="font-family:courier,'courier new',monospace;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;line-height:19.6000003814697px"> 2 1 2 index of 1st atom, number of L's, L1</pre> 0 0 r-index, (l,s)index
==============================================</pre></div><div> 3. use the command <span style="color:rgb(0,0,255)">runsp_lapw
-p -orb -cc 0.0001 -ec 0.0001 </span></div>
<div><br></div><div>Am I right?</div><div><br></div><div>Can we apply B_ext at some angle say 32 degree with [100]?</div><div><br></div><div><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6000003814697px"><br></pre></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 4, 2015 at 12:27 AM, 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">To apply external magnetic field Bext inside atomic sphere [1-3] and control its direction, see the section "Input for interaction with Bext (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 usersguide [4].<br>
<br>
[1] <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html</a><br>
[2] <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html</a><br>
[3] <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html</a><br>
[4] <a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" rel="noreferrer" target="_blank">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
<br>
P.S. The image in your email that I received was broken (missing).<span class=""><br>
<br>
On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear user<br>
I am interested to check how electric field gradient behaves when external magnetic field is applied. My question is how can we apply magnetic field in wien2k? I remember in soc calculation my choose some magnetisation direction in case.inrob file. Is it magnetic field or what? Can we apply magnetic field at some angle say H is making an angle of 32 degree with (100) axis as showmen below?<br>
<br></span><span class="">
Thank you<br>
M. Sajjad<br>
KAUST, KSA.<br>
<br>
<br>
-- <br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
</span></blockquote>
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</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>
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