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? Thanks Hariom Jani -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111104/20326072/attachment.htm
