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<p class=MsoNormal><span style='font-size:10.0pt;color:blue'>Total magnetic
moment is always zero for any AFM cases due to the cancelation of existed
atomic magnetic moments in the unit cell. Total magnetic moment is also zero for
any NM cases, but here none of the atoms in the unit cell have magnetic moments.
Therefore, total energies can be different for a case in its AFM and NM phases.
This is due to the different magnetic orderings of the atoms in the cell, which
results in different total energies. <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;color:blue'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;color:blue'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;color:blue'>Sincerely yours,<br>
S. Jalali<br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>
Saeid Jalali Asadabadi,<br>
Department of Physics, Faculty of Science,<br>
University of Isfahan (UI), Hezar Gerib Avenue,<br>
81744 Isfahan, Iran.<br>
Phones:<br>
Dep. of Phys. :+98-0311-793 2435<br>
Office
:+98-0311-793 4176<br>
Fax No.
:+98-0311-793 2409<br>
E-mail
:sjalali@phys.ui.ac.ir<br>
Homepage :<a
href="http://sci.ui.ac.ir/~sjalali"><span style='color:blue'>http://sci.ui.ac.ir/~sjalali</span></a><br>
www
:<a href="http://www.ui.ac.ir"><span style='color:blue'>http://www.ui.ac.ir</span></a><br>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</span><span
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<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>John
Appleton<br>
<b>Sent:</b> Wednesday, June 25, 2008 2:48 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Magnetic moments<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'>Dear users,<br>
I performed LDA+U bulk calculations for antiferromagnetic (AFM) and <br>
non-magnetic (NM) cells. As outlined in the user guide, the <br>
NM calculations were run as spin-polarized but the moments were <br>
constrained to zero using runsp_c_lapw. After optimization, the total <br>
magnetic moment (spin+orbital) for the AFM cell is zero, implying that <br>
it is non-magnetic. However compared to the NM cell, the AFM cell has <br>
a lower total energy. Is that possible? If the initial AFM cell has a total <br>
moment of zero after optimization, then I expect it to have a total energy <br>
that is quite close to the NM cell. I would like to state that the lattice
constants <br>
of the two cells are quite close. Could the magnetization axis be the problem?<br>
The default [001] direction was used.<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'><o:p> </o:p></p>
<p>No virus found in this incoming message.<br>
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