<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Dear all,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> <o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> 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?<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'"> </SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">thanks in advance.</SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY:
'Arial','sans-serif'"><o:p></o:p></SPAN> </div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Regards,<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Arial','sans-serif'">Santhy Jaiker<o:p></o:p></SPAN></div> <div><BR><B><I>Thomas Mazet <thomas.mazet@lcsm.uhp-nancy.fr></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear All,<BR><BR>Just to be complete, hoping not to add confusion. In 'real world' C <BR>isolated atom is diamagnetic. That is found when applying the <BR>Russel-Saunders coupling (two Hund's rules + spin orbit coupling). <BR>That's not possible to reach this diamagnetic ground state with a <BR>single-electron approach.<BR><BR>A question : can someone help me to install Wien2k (ifc and mkl too) on <BR>my Ubuntu 6.06 system ?<BR><BR>Thanks<BR><BR>Thomas<BR>> Dear Konstantin,<BR>><BR>> The electronic configuration of
a carbon atom is 1s2 2s2 2p2, meaning <BR>> that the 2p orbital is not fully occupy. By respecting the Hund's <BR>> rule, you should have 2 electrons in spin up configuration in the 2p <BR>> orbital. For this reason, an atomic calculation based on the carbon <BR>> element should lead to a non-zero difference between spin up and down <BR>> density. As a consequence, Wien2k output will give you a magnetic <BR>> moment that only reflects the spin state of the carbon atom. This <BR>> magnetic moment is an atomic moment nothing else. It seems that you <BR>> are making a confusion between atomic magnetic moment and long range <BR>> magnetism. Hope that this answer will be helpful.<BR>><BR>> Regards<BR>><BR>> Xavier Rocquefelte<BR>><BR>><BR>><BR>> Konstantin Nefedev a écrit :<BR>>> Dear Stefaan,<BR>>> <BR>>> How is possible that for nonmagnetic single isolated atom of Carbon I <BR>>> have<BR>>>
<BR>>> MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<BR>>> :/*MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.56850<BR>>> /*:*MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.95199<BR>>> *:*MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 1.52049<BR>>> *<BR>>> ???<BR>>> <BR>>> >That means the -1.96 Ry is the 2s, and -0.218 is the 2p. >From your<BR>>> >output, it can be seen you did a non-spin-polarized calculation (which<BR>>> >is wrong!), then both eigenvalues are doubly occupied, and you do have<BR>>> >indeed 2s^2 2p^2, with the 2p eigenvalue equal to the Fermi energy.<BR>>><BR>>> >The FAQ clearly mentions that free atom calculations should be done<BR>>> >spin-polarized (you will see this will lower the energy compared to <BR>>> your<BR>>> >non-spin-polarized :ENE).<BR>>><BR>>> >Stefaan<BR>>><BR>>> I have used for nonmagnetic isolated atom of C the spin
polarized <BR>>> calculations (in agreement with your recommendations and FAQ) ,<BR>>> and of course now I have magnetic moment of the nonmagnetic atom!!!<BR>>> <BR>>> From band structure I can be seen that for spin up and for spin down <BR>>> there is different energy flat levels for 2s and 2p, that is <BR>>> properties of magnetic materials.<BR>>> <BR>>> Could you please say what do you think about this?<BR>>> <BR>>> Regards,<BR>>> Konstantin<BR>>> <BR>>> <BR>>> <BR>>> ------------------------------------------------------------------------<BR>>><BR>>> _______________________________________________<BR>>> Wien mailing list<BR>>> Wien@zeus.theochem.tuwien.ac.at<BR>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>>> <BR>><BR>> ------------------------------------------------------------------------<BR>><BR>>
_______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> <BR><BR><BR>-- <BR>-------------------------<BR>Thomas MAZET <BR>Laboratoire de Chimie du Solide Minéral (UMR 7555)<BR>Université Henri Poincaré<BR>BP 239 54506 Vandouevre-lès-Nancy Cedex<BR>FRANCE<BR>Tel. : +33-(0)3-83-68-46-77<BR>Fax : +33-(0)3-83-68-46-11<BR>-------------------------<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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