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<font color="#000099">See comments below:<br>
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cite="mid:CA+9d70XDx5cxCzaeuUww+bKttoySfP2bU0XY7UrDS8Sx=2dW8Q@mail.gmail.com"
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<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>
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<div> 3. use the command <span style="color:rgb(0,0,255)">runsp_lapw
-p
-orb -cc 0.0001 -ec 0.0001 </span></div>
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<div>Am I right?</div>
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<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 class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html</a>
].<br>
</font><br>
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<div>Can we apply B_ext at some angle say 32 degree with [100]?</div>
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<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>
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