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Unpaired electrons in DFT - VASP

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σy<br />

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n αβ<br />

r<br />

n Tr<br />

r<br />

δ αβ<br />

m r<br />

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σ αβ<br />

2<br />

m r<br />

¤∑<br />

n αβ<br />

αβ<br />

r<br />

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σ αβ<br />

n Tr<br />

r Tr<br />

n αβ<br />

r<br />

α<br />

¤∑<br />

n αα<br />

r<br />

Pauli sp<strong>in</strong> matrices,<br />

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σx<br />

σ z<br />

0 1<br />

0<br />

i<br />

1 0<br />

σ x¤<br />

1 0<br />

σy¤<br />

i 0<br />

σz¤<br />

0<br />

1<br />

M. MARSMAN, <strong>VASP</strong> WORKSHOP, VIENNA 10-15 FEBRUARY 2003. Page 4

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