[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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