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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Hi, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Put Fe as Fe1 and Fe2 in the struct file. You can do the
same using w2web. It is easy. See the “blank space (block)” after
the block where you write Fe. Enter 1 and 2 there. Accept what x sgroup does. <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'>During lstart, give opposite spins to Fe1 and Fe2. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Check case.inst after completing the initialization. <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>
<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>dingmingcui<br>
<b><span style='font-weight:bold'>Sent:</span></b> Thursday, December 01, 2011
7:09 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>]
[SPAM?] Re: [SPAM?] how to set spin polarized calculation</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><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Hi,<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I am not sure how can I add a number in the "label" field.Do
you mean in the case.struct file or anywhere else? Can you tell me in detail?<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Best regards.<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Mingcui Ding<o:p></o:p></span></font></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><font size=1 color=black face="Arial Narrow"><span
style='font-size:9.0pt;font-family:"Arial Narrow";color:black'>------------------ Original ------------------<o:p></o:p></span></font></p>
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<p class=MsoNormal style='background:#EFEFEF'><b><font size=1 color=black
face="Times New Roman"><span style='font-size:9.0pt;color:black;font-weight:
bold'>From: </span></font></b><font size=1 color=black><span style='font-size:
9.0pt;color:black'> "<st2:PersonName w:st="on"><st1:GivenName w:st="on">Stefaan</st1:GivenName>
<st1:Sn w:st="on">Cottenier</st1:Sn></st2:PersonName>"<Stefaan.Cottenier@UGent.be>;<o:p></o:p></span></font></p>
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<p class=MsoNormal style='background:#EFEFEF'><b><font size=1 color=black
face="Times New Roman"><span style='font-size:9.0pt;color:black;font-weight:
bold'>Date: </span></font></b><font size=1 color=black><span style='font-size:
9.0pt;color:black'> Thu, Dec 1, 2011 09:18 PM<o:p></o:p></span></font></p>
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<p class=MsoNormal style='background:#EFEFEF'><b><font size=1 color=black
face="Times New Roman"><span style='font-size:9.0pt;color:black;font-weight:
bold'>To: </span></font></b><font size=1 color=black><span style='font-size:
9.0pt;color:black'> "A Mailing list for WIEN2k
users"<wien@zeus.theochem.tuwien.ac.at>; <o:p></o:p></span></font></p>
<wbr></div>
<div>
<p class=MsoNormal style='background:#EFEFEF'><b><font size=1 color=black
face="Times New Roman"><span style='font-size:9.0pt;color:black;font-weight:
bold'>Subject: </span></font></b><font size=1 color=black><span
style='font-size:9.0pt;color:black'> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
[SPAM?] how to set spin polarized calculation<o:p></o:p></span></font></p>
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<p class=MsoNormal><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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<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt;color:black'><br>
> I want to set two equivalent Fe atoms in one unit cell with one spin-up<br>
> the other spin-down.How can I do this? Should I first set the two<br>
> equivalent Fe atoms to inequivalent ones?<br>
<br>
Yes (by adding a number in the 'label' field).<br>
<br>
> If so,the spacegroup of the<br>
> system should be changed during the structure generation<br>
> process,shouldn't it?<br>
<br>
Yes (but sgroup will take care of that).<br>
<br>
After this, specify opposite moments for both Fe atoms in lstart.<br>
<br>
Stefaan<br>
_______________________________________________<br>
<st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<o:p></o:p></span></font></p>
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