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<font color="#000099">See comments below.</font><br>
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cite="mid:121356351.1579445.1535040709570@mail.yahoo.com">
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<div>here is correct inst configuration from
attached struct file:</div>
<div>This configuration is uddu and not udud.
Right?</div>
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<font color="#000099">The answer to the above question depends on
how you define udud. It is udud if you define it as follows.<br>
<br>
For the "instgen_lapw -ask" input and case.inst below, you have <font
color="#009900">Fe1 as up</font> and <font color="#ff6600">Fe2
as down</font>. So you have specified <font color="#009900">u</font><font
color="#ff6600">d</font> configuration to the program. As you
should see in case.inst, there is only spin state blocks for each
of the nonequivalent atomic positions as the WIEN2k program
handles the duplicate atoms (equivalent atomic positions) for you.<br>
<br>
So for the structure, you have specified (for the positions seen
in your case.struct):<br>
<br>
Fe1 nonequivalent atomic position: <font color="#009900">X=0.33333334
Y=0.66666668 Z=0.50000000 (up spin)</font><br>
- Fe1 equivalent atomic position: <font color="#993399">X=0.66666666
Y=0.33333332 Z=0.00000000 (up spin)</font><br>
<br>
Fe2 </font><font color="#000099"><font color="#000099">nonequivalent
atomic position: <font color="#ff0000">X=0.33333334
Y=0.66666668 Z=0.30898400 (down spin)</font></font></font><br>
<font color="#000099"><font color="#000099"> - Fe2 equivalent
atomic position: <font color="#ff6600">X=0.66666666
Y=0.33333332 Z=0.80898400 (down spin)</font><br>
<br>
So you have <font color="#009900">u</font><font color="#ff0000">d</font><font
color="#cc33cc">u</font><font color="#ff6600">d</font>
configuration for your structure with position<font
color="#009900"> (1/3, 2/3, 1/2) as up</font>, </font></font><font
color="#ff0000">(1/3, 2/3, </font><font color="#000099"><font
color="#000099"><font color="#000099"><font color="#000099"><font
color="#ff0000">0.308984) as down</font>, </font></font><font
color="#cc33cc">(2/3, 1/3, 0) as up</font>, and </font></font><br>
<font color="#ff6600">(2/3, 1/3, </font><font color="#000099"><font
color="#000099"><font color="#ff6600">0.808984</font><font
color="#000099"><font color="#000099"><font color="#000099"><font
color="#000099"><font color="#ff6600">) as down</font>.</font></font></font></font><br>
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cite="mid:121356351.1579445.1535040709570@mail.yahoo.com">
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<div>If it is uddu configuration then please
guide me how to get udud configuration (I
can switch the spin manually but I just want
to be sure that why I am not getting from
instge_lapw -ask). <br>
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<blockquote type="cite"><span>generate atomic configuration for atom
4 : <font color="#009900">Fe1</font><br>
select spinpolarization up, dn or non-magnetic ( u, d, n )<br>
<font color="#009900">u</font></span></blockquote>
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cite="mid:121356351.1579445.1535040709570@mail.yahoo.com">
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<div>..................<br>
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Fe<br>
Ar 3 <br>
3, 2,2.0 N<br>
3, 2,2.0 N<br>
3,-3,2.5 N<br>
3,-3,0.0 N<br>
4,-1,1.0 N<br>
<div>4,-1,0.5 N</div>
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<div>generate atomic configuration for atom 8 : <font
color="#ff6600">Fe2</font><br>
select spinpolarization up, dn or non-magnetic ( u, d, n )<br>
</div>
<div><font color="#ff6600">d</font></div>
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cite="mid:121356351.1579445.1535040709570@mail.yahoo.com">
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<div>..................<br>
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Fe<br>
Ar 3 <br>
3, 2,2.0 N<br>
3, 2,2.0 N<br>
3,-3,0.0 N<br>
3,-3,2.5 N<br>
4,-1,0.5 N<br>
4,-1,1.0 N<br>
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