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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Change the equivalent atoms to inequivalent by changing it
as Cr1 and Cr2 in the supercell struct file. Copy the supercell struct file
into the struct file. Then define the spins of atoms in instgen_lapw. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Cheers <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b>arqum hashmi<br>
<b><span style='font-weight:bold'>Sent:</span></b> Wednesday, February 08, 2012
12:16 PM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
help required</span></font><o:p></o:p></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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<p class=MsoNormal style='background:white'><font size=3 color=black
face="Times New Roman"><span style='font-size:12.0pt;color:black'>Dear users<br>
i am new user of wien2k.i want to calculate AFM calculation.i read already
about BCC Cr but that is very simple case. But i dn't know how to find the
proper symetry operation matrices for any case?</span><o:p></o:p></font></p>
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<p class=MsoNormal style='background:white'><font size=3 color=black
face="Times New Roman"><span style='font-size:12.0pt;color:black'>My structure
is Rohmbohedral and when i made supercell now it is hexagonal then now how can
i give proper symmetry operation which converts spin up into dn????<br>
Please guide me about this or tell me about any literature which explains s</span>ymmetry
operation (rotation + translation vector) which transforms the spin-up into the
spin-dn atom.<o:p></o:p></font></p>
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<p class=MsoNormal style='background:white'><font size=3 color=black
face="Times New Roman"><span style='font-size:12.0pt;color:black'>i will be
very thankful to you.<br>
Best Regards<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Arqum</st1:GivenName> <st1:Sn
w:st="on">Hashmi</st1:Sn></st2:PersonName></span><o:p></o:p></font></p>
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<p class=MsoNormal style='background:white'><font size=3 color=black
face="Times New Roman"><span style='font-size:12.0pt;color:black'> <o:p></o:p></span></font></p>
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