[Wien] Issue on Spin-olarized DOS including spin-orbit coupling

[Madhav Ghimire]

Dear wien2k users,

I have some confusion with regard to the DOS and band structure
calculations when we consider spin-orbit coupling (SOC) in strongly
correlated systems.
While perfoming the DOS calculation for spin-polarized case CONSIDERING
SOC, I see the spin up and spin down panel with different features in DOS
plot.
Is it really true as SOC mixes the up/spin DOS simultaneously so that we
get the combined up/dn DOS.
But rather I see different feature in both up/dn channels.
Does it mean that the DOS of up/dn be truncated.
(I have seen several papers where spin-up and spin-down DOS considering SOC
are plotted but I did not find any reasonable explanation.)

In the meantime, for bandstructure, I can have the similar bandstructure
even for UP/DN. Using the following commands:
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -up
x lapw2 -band -qtl -so -up
x lapw2 -band -qtl -so -dn
x spaghetti -up -so -p
x spaghetti -dn -so -p

I am interested to trucate the spinup/dn bands in bandstructure if DOS
truncation is correct.

I will be glad for your kind response as SPIN-ORBIT COUPLING becomes
excessively important when we discuss the electronic and magnetic
properties of strongly correlated systems.

Thanks in advance

Madhav Prasad Ghimire
MANA, Nano-System Theoretical Physics Unit
NIMS, Tsukuba, Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130710/53af34d2/attachment.htm>