Dear Wien2k users;
I calculated the gap of a material whose experimental value is unknown.
With GGA+U, mBJ potential and GW, I found that this material is semimetal
(a slight band overlap) but with HF i found it to be semiconductor of very
small gap.
How can I know what is the real nature of
Hi,
For your doubts with regard to (3), my responses are as follow:
The Ir moments are read from case.scf file, but why should it be near
an integer, and what is the unit of the reported moments in case.scf file?
If the unit is bohr magneton, then for a spin 1/2, should it be ~1.7?
The gap can
A few thoughts on this:
ad 1)
Presumably Ir is the magnetic ion, so what you describe seems to be ok
with me. I did not check your .struct file, however.
ad 2)
See chapters 4.5.6 and 7.4 of the UG (Wien2k 17.1) on ther orb-program,
and the references therein. Personally I found the .pdf file
3 matches
Mail list logo
