About spin project in Spin-orbital coupling calculation
Posted: 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
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