<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div>Hi</div><div><br></div><div>I am studying electronic structure of "A2B3" compound which 'A' is a metal with f electrons, and B is oxygen.</div><div> At first, I did an antiferromagnetic VC-relax calculation for my primitive lattice containing 16 A and 24 B. </div><div>I got total magnetization of -0.02 BM/Cell, and absolute magnetization of 79.06 BM/Cell.</div><div>Now, I want to do a fixed occupation calculation with anti-ferromagnetic property. </div><div><br></div><div>1- What value for starting_magnetization of A1 and A2 should I set in my new calculation?</div><div><br></div><div><br></div><div>2- Is it logical to use Hubbard U near to its experimental gap (without LR method) to calculate its band structure?</div><div>in some studies I see that some author test U parapmeter in the range 1-10 eV to see effect of U.</div><div><br></div><div>3- How order in CPU time I will encounter approximately If I use G0W0 comparing to normal SCF calculation without it?<br></div><div><br></div><div><br></div><div class="ydp4e7756fesignature">Regards<br> <br> David</div></div></div></div></body></html>