<div dir="ltr">Dear Gavin<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>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 color="#000000" style="font-size:12.8000001907349px"><font color="#000099"> </font></font>". Any example please or guidance that how to make it.</div><div><br></div><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 5, 2015 at 5:18 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">
<font color="#000099">See comments below:<br>
<br>
</font><span class="">
<blockquote type="cite">
<div dir="ltr">
<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 <font color="#ff0000">1</font> 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
<font color="#ff0000">1</font> 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>
</blockquote>
<br>
</span><font color="#000099">I think your steps look fine, but your inorb
and indm files look problematic. You have two iatom lines (natorb
of 2) in case.inorb, but you only have natorb set for one iatom.
This is likely why you are getting the error "forrtl: severe (59):
list-directed I/O syntax error, unit 5, file
/scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb". In
case.indm, you have two "index of x atom" lines, but you have the
"number of atoms" line set to 1 instead of 2.<br>
<br>
It is also noted that the effect of 8 T might be very small [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html</a>
].<br>
</font><span class=""><br>
<blockquote type="cite">
<div dir="ltr">
<div><br>
</div>
<div>Can we apply B_ext at some angle say 32 degree with [100]?</div>
</div>
</blockquote>
<br>
</span><font color="#000099">You should be able to by adjusting the
"direction of Bext in terms of lattice vectors" line in
case.inorb.<font color="#000000"><font color="#000099"> </font><br>
</font></font>
</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></div>