<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks Sir,</span></div><div><span>but i am asking about that matrices which appears in AFM calculation. how i define that matrices symmetry operation (rotation + translation vector) which converts spin up into dn????????????????</span></div><div><span>what is the method to find the proper symetry operation matrices for any case?</span></div><div><span>thanks and regards</span></div><div><span>Arqum Hashmi</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr"
contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Ghosh SUDDHASATTWA <ssghosh@igcar.gov.in><br> <b><span style="font-weight: bold;">To:</span></b> 'A Mailing list for WIEN2k users' <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, February 8, 2012 6:44 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
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<div class="yiv765192860MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">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. </span></font></div>
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<div class="yiv765192860MsoNormal"><font size="2" face="Arial"><span style="font-family: Arial; font-size: 11pt;">Cheers </span></font></div>
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<div class="yiv765192860MsoNormal"><b><font size="2" face="Tahoma"><span style="font-family: Tahoma; font-size: 10pt; font-weight: bold;">From:</span></font></b><font size="2" face="Tahoma"><span style="font-family: Tahoma; font-size: 10pt;">
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>
A Mailing list
for WIEN2k
users<br>
<b><span style="font-weight: bold;">Subject:</span></b> [ Wien ]
help required</span></font></div>
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<div style="background: white;" class="yiv765192860MsoNormal"><font color="black" size="3" face="Times New Roman"><span style="color: black; font-size: 12pt;">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></font></div>
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<div style="background: white;" class="yiv765192860MsoNormal"><font color="black" size="3" face="Times New Roman"><span style="color: black; font-size: 12pt;">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.</font></div>
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<div style="background: white;" class="yiv765192860MsoNormal"><font color="black" size="3" face="Times New Roman"><span style="color: black; font-size: 12pt;">i will be
very thankful to you.<br>
Best Regards<br>
Arqum
Hashmi</span></font></div>
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