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Spin polarized calculations and magnetic field

The number of spins to be used can be set with the variable number_of_spins:

number_of_spins 1
(for non-spin polarized LDA)

or

number_of_spins 2
(for spin-polarized LSDA)

Default: number_of_spins 1

To get a spin-polarized starting configuration for the self-consistent charge, use the spin polarization factors where you input the crystal structure.





Andrew Canning
Wed May 13 15:17:45 PDT 1998