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Spin components of spd site projections in PROCAR for collinear spin-polarized calculation

Posted: Wed May 21, 2014 9:12 am
by tomic
Dear All

I have performed the non-collinear spin-polarized calculation, but the PROCAR file is just showing one component of the spd site projections.

Is it the only possibility or there is some additional tag I could set to get the spin up and spin down components of the spd site projections?

Thanks and best regards

Spin components of spd site projections in PROCAR for collinear spin-polarized calculation

Posted: Tue May 27, 2014 2:00 pm
by admin
for non-collinear magnetism, there exists no spin up and down. Instead,
for each KS-state there are 4 blocks of data (loop over all atoms), giving
the total charge, m_x, m_y and m_z decomposition for this particular state