About spin project in Spin-orbital coupling calculation

Queries about input and output files, running specific calculations, etc.


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About spin project in Spin-orbital coupling calculation

#1 Post by admin » Tue Feb 22, 2005 3:41 pm

If spin-orbit coupling is set, the magnetization will be calculated according to
m_x, m_y, m_z.
OUTCAR and DOSCAR will list 4 values,
the total charge, m_x, m_y, m_z
according to

( psi (up) ) ( psi(up) ) up,up up,down
( ) x ( ) = =
( psi (down) ) ( psi(down)) down,up down,down


rho - m_z m_x + im_y
m_x - im_y rho + m_z
Last edited by admin on Tue Feb 22, 2005 3:41 pm, edited 1 time in total.

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