Hi
I am studying electronic structure of "A2B3" compound which 'A' is a metal with
f electrons, and B is oxygen. At first, I did an antiferromagnetic VC-relax
calculation for my primitive lattice containing 16 A and 24 B. I got total
magnetization of -0.02 BM/Cell, and absolute magnetization of 79.06
BM/Cell.Now, I want to do a fixed occupation calculation with
anti-ferromagnetic property.
1- What value for starting_magnetization of A1 and A2 should I set in my new
calculation?
2- Is it logical to use Hubbard U near to its experimental gap (without LR
method) to calculate its band structure?in some studies I see that some author
test U parapmeter in the range 1-10 eV to see effect of U.
3- How order in CPU time I will encounter approximately If I use G0W0 comparing
to normal SCF calculation without it?
Regards
David
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
