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Dear Konstantin,<br>
<br>
The electronic configuration of a carbon atom is 1s2 2s2 2p2, meaning
that the 2p orbital is not fully occupy. By respecting the Hund's rule,
you should have 2 electrons in spin up configuration in the 2p orbital.
For this reason, an atomic calculation based on the carbon element
should lead to a non-zero difference between spin up and down density.
As a consequence, Wien2k output will give you a magnetic moment that
only reflects the spin state of the carbon atom. This magnetic moment
is an atomic moment nothing else. It seems that you are making a
confusion between atomic magnetic moment and long range magnetism. Hope
that this answer will be helpful.<br>
<br>
Regards<br>
<br>
Xavier Rocquefelte<br>
<br>
<br>
<br>
Konstantin Nefedev a écrit :
<blockquote
cite="mid59b9a6ef0707200509h28932a91o3e61a1dd87852c6b@mail.gmail.com"
type="cite">
<div>Dear Stefaan,</div>
<div> </div>
<div>How is possible that for nonmagnetic single isolated atom of
Carbon I have </div>
<div> </div>
<div>MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<br>
:<i>*MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.56850<br>
</i>*:*MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.95199<br>
*:*MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 1.52049<br>
*<br>
???</div>
<div> </div>
<div>>That means the -1.96 Ry is the 2s, and -0.218 is the 2p.