[Pw_forum] Question about fixed magnetization calculation

[David Foster]

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
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