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<DIV>The ground state will have the lowest total energy. However, you may have
to perform LDA+U calculations in some cases (e.g. (late) transition metal oxides
or f-elements) to get the actual (experimental) ground state.</DIV>
<DIV>To our rather limited experience, Wien2k without LDA+U gives the correct
ground state (FM or AFM) in most cases. In the case of copper oxides and/or
frustrated systems, the agreement with experiment is much more elusive. </DIV>
<DIV>If you find exactly the same energy for your FM and AFM calculations, it
might be that both led to the same non-magnetic solution, or that the
AFM calculation converged to the FM solution... Check carefully your
outputs (:MMI...)</DIV>
<DIV>When the latter case happen, we either i) use runsp only, with the
appropriate antiferromagnetic case.inst, or ii) use runafm for several
iterations, then stop before the magnetic moments vanish, and complete
convergence using runsp. </DIV>
<DIV> </DIV>
<DIV>Antoine Villesuzanne<BR>ICMCB-CNRS<BR>----- Original Message ----- </DIV>
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style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=reza.osaty@gmail.com href="mailto:reza.osaty@gmail.com">reza
osaty</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Wednesday, January 04, 2006 4:15
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Antiferro
calculation</DIV>
<DIV><BR></DIV>
<DIV>Dear wien2k users,</DIV>
<DIV> </DIV>
<DIV>How can we find that the ground state of a system is ferro or antiferro ?
</DIV>
<DIV> for example Etot can help us to find that which structure is
the best . Is there any parameter to help us for finding the ground state
(ferro or antiferro) ?</DIV>
<DIV>For distinguishing magnetic ground state in Gd; we thought that Etot
can help us but Etot in antiferro and ferro calculation are equal !</DIV>
<DIV>Please help us .</DIV>
<DIV> </DIV>
<DIV>Thanks for your attention </DIV>
<P>
<HR>
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