[Wien] Magnetic Moment of Nonmagnetic Atom

[Thomas Mazet]

Dear Sir,

 It seems you want calculate properties of SOLIDS not of isolated atoms. 
Both Al and Ti are non-magnetic solids (but both Al and Ti isolated 
atoms carry a magnetic moment .... most a isolated atoms are magnetic 
but only a few elemental solids are...). For Al and Ti solids you can 
perform spin-polarized computations which should lead to a non magnetic 
ground state or, to gain time, simply carry non-spin-polarized computations.

Thomas
> Dear all,
>  
>     Regarding this I have also doubt.  I want to calculate the energy 
> of Al in FCC structure.  The primitive cell of FCC-Al has one atom.  
> Then I have to do the spin polarization calculation?  For Ti in HCP 
> structure, have two atoms.  There also I have to apply spin 
> polarization calculation or not?
>  
> thanks in advance.
>  
> Regards,
> Santhy Jaiker
>
> */Thomas Mazet <thomas.mazet at lcsm.uhp-nancy.fr>/* wrote:
>
>     Dear All,
>
>     Just to be complete, hoping not to add confusion. In 'real world' C
>     isolated atom is diamagnetic. That is found when applying the
>     Russel-Saunders coupling (two Hund's rules + spin orbit coupling).
>     That's not possible to reach this diamagnetic ground state with a
>     single-electron approach.
>
>     A question : can someone help me to install Wien2k (ifc and mkl
>     too) on
>     my Ubuntu 6.06 system ?
>
>     Thanks
>
>     Thomas
>     > Dear Konstantin,
>     >
>     > 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.
>     >
>     > Regards
>     >
>     > Xavier Rocquefelte
>     >
>     >
>     >
>     > Konstantin Nefedev a écrit :
>     >> Dear Stefaan,
>     >>
>     >> How is possible that for nonmagnetic single isolated atom of
>     Carbon I
>     >> have
>     >>
>     >> MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
>     >> :/*MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.56850
>     >> /*:*MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.95199
>     >> *:*MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 1.52049
>     >> *
>     >> ???
>     >>
>     >> >That means the -1.96 Ry is the 2s, and -0.218 is the 2p. >From
>     your
>     >> >output, it can be seen you did a non-spin-polarized
>     calculation (which
>     >> >is wrong!), then both eigenvalues are doubly occupied, and you
>     do have
>     >> >indeed 2s^2 2p^2, with the 2p eigenvalue equal to the Fermi
>     energy.
>     >>
>     >> >The FAQ clearly mentions that free atom calculations should be
>     done
>     >> >spin-polarized (you will see this will lower the energy
>     compared to
>     >> your
>     >> >non-spin-polarized :ENE).
>     >>
>     >> >Stefaan
>     >>
>     >> I have used for nonmagnetic isolated atom of C the spin polarized
>     >> calculations (in agreement with your recommendations and FAQ) ,
>     >> and of course now I have magnetic moment of the nonmagnetic atom!!!
>     >>
>     >> From band structure I can be seen that for spin up and for spin
>     down
>     >> there is different energy flat levels for 2s and 2p, that is
>     >> properties of magnetic materials.
>     >>
>     >> Could you please say what do you think about this?
>     >>
>     >> Regards,
>     >> Konstantin
>     >>
>     >>
>     >>
>     >>
>     ------------------------------------------------------------------------
>     >>
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>     >
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>
>     -- 
>     -------------------------
>     Thomas MAZET
>     Laboratoire de Chimie du Solide Minéral (UMR 7555)
>     Université Henri Poincaré
>     BP 239 54506 Vandouevre-lès-Nancy Cedex
>     FRANCE
>     Tel. : +33-(0)3-83-68-46-77
>     Fax : +33-(0)3-83-68-46-11
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-- 
-------------------------
Thomas MAZET 
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré
BP 239 54506 Vandouevre-lès-Nancy Cedex
FRANCE
Tel. : +33-(0)3-83-68-46-77
Fax  : +33-(0)3-83-68-46-11
-------------------------