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On 08/22/2010 08:16 PM, Duy Le wrote:
<blockquote
cite="mid:AANLkTi=o=SHb_dv1zYZJ=aja6VDpt=Rchcw6eom0=Uzk@mail.gmail.com"
type="cite">If an electron has negative Sz, its magnetic moment would
be negative. Sz of majority spin electrons in your system is negative.</blockquote>
<br>
More pragmatically, I would say that the number of spin-down electrons
(projected onto the atomic orbitals of that atom) is larger than the
number of spin-up electrons. That's how the magnetization is calculated<br>
<br>
m=(\rho_{up} - \rho_{down})/\rho_{tot}<br>
<br>
where<br>
<br>
\rho_{tot} = \rho_{up} + \rho_{down}<br>
<br>
<blockquote
cite="mid:AANLkTi=o=SHb_dv1zYZJ=aja6VDpt=Rchcw6eom0=Uzk@mail.gmail.com"
type="cite">
<div>Just flip the molecule (system) 180o (change direction of z
coordinate) you will get positive magnetic moments </div>
</blockquote>
<br>
I don't think this will work. The spin space is other than the atomic
coordinate space and, unless there is a spin-orbit coupling
interaction, they are decoupled at the LSDA level. In order to reverse
the magnetization you could try to start with opposite
starting_magnetization(i) w.r.t. to your present starting value(s). <br>
<br>
<blockquote
cite="mid:AANLkTi=o=SHb_dv1zYZJ=aja6VDpt=Rchcw6eom0=Uzk@mail.gmail.com"
type="cite">
<div>(but you don't have to). <br clear="all">
</div>
</blockquote>
<br>
I agree, you will get the same total energy.<br>
<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<br>
<blockquote
cite="mid:AANLkTi=o=SHb_dv1zYZJ=aja6VDpt=Rchcw6eom0=Uzk@mail.gmail.com"
type="cite">
<div>--------------------------------------------------<br>
Duy Le<br>
PhD Student<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
<br>
<br>
<div class="gmail_quote">On Sun, Aug 22, 2010 at 2:02 PM, Padmaja
Patnaik <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>></span>
wrote:<br>
<blockquote class="gmail_quote"
style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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valign="top">Dear all<br>
I have a doubt in the value obtained for local magnetic moment of the
atoms. The pdos.out file, towards its end shows the value of
polarization on each atom of the sample which gives us the value of
local magnetic moment of each atom. Many of these values are found to
be negative in my calculations. What does it mean? How can a magnetic
moment value be negative?<br>
<br>
<br>
Regards<br>
Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India</td>
</tr>
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<br>
<br>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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