[Pw_forum] Defining spin states in PWscf
hariomcosmos at gmail.com
Fri Nov 4 15:16:20 CET 2011
Dear fellow QE users,
I am currently using fully relativistic pseudo-potentials to compute
certain spin-orbit based properties in solids.
Given a silicon system, there are 4 valence and 4 conduction bands (each
doubly degenerate in the spin components) in total.
When i perform PWscf calculations, I set 'lspinorb' and 'noncolin' (in the
system namelist) to .true.
I desire that the 2 degenerate spin states of every band be defined as
uniquely up and down (and not merely their linear combinations).
1. To achieve this I am currently using 'starting_spin_angle'=true, but is
the correct command to use? If not, what should be done?
2. Can this done, in spite of using the 'noncolin' command?
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