Dear Prof. Blaha,
Thank you very very much for explaining the difference between results
of DOS and bandstructure with and without SOC. Now i understand their
difference and can visualize the picture nicely.
On your explanation, you raised one very important and interesting point
about the "fat
Dear Prof. Blaha,
Thank you very much for your prompt reply.
I am bit confused with the statement you provided for DOS (my first
question).
(a) Did you mean that the appearance of DOS plot for spin up and spin down
should be coupled to single DOS plot like the band structure. *
If it is so, I a
Of course you get two different DOS plot for up and dn. Add them together and
you get
the total DOS corresponding to your bandstructure.
You also get two different DOS for s and d states of an atom, although you have
only ONE band structure
and not one bandstructure for s and another one for d-s
Dear wien2k developers and users,
Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The guidance
from Prof. Blaha is greatly appreciated for identifying the problem with
initso_lapw and sending me the proper file. That matt
SO couples spin-up and dn, thus you get only "one" band structure.
Still, you could use the "fat-bands" and indicate the spin-up and dn character
of each band.
In most cases you will still see a clear domination of either spin-up or dn in
a single ("mixed")
eigenvalue.
The same we do for the DOS
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