[Wien] Isolated Atomic Calculation - Carbon

Konstantin Nefedev nefedev at gate.sinica.edu.tw
Fri Jul 20 07:51:09 CEST 2007


Dear all,

What is explaination of the nonzero total magnetic moment of C isolated
atom?

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
*

:*ENE  : ********** TOTAL ENERGY IN Ry =          -75.651334
*
Regards,
Konstantin
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