[Pw_forum] Problems with magnetic moment of fcc iron Buldashev Ivan

[Иван Булдашев]

Dear QE users,
I studied the antiferromagnetic solution for fcc iron.
This is my input:

    &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/home/buldashev/QE/pseudo/',
    outdir='/home/buldashev/tmp/',
    disk_io='high'
    /
   &system
   ibrav= 7,
   celldm(1) = 5.20,
   celldm(3) = 1.41421356, 
   nat= 2,
   ntyp= 2,
   ecutwfc = 30,
   ecutrho = 120,
   nbnd = 18,
   nspin = 2,
   starting_magnetization(1)=0.5,
   starting_magnetization(2)=-0.5,
   occupations='smearing',
   smearing='mp',
   degauss=0.04,
   /
  &electrons
   mixing_beta = 0.05,
   /
  ATOMIC_SPECIES
  Fe1 55.845 Fe.pbe-sp-van.UPF
  Fe2 55.845 Fe.pbe-sp-van.UPF
  ATOMIC_POSITIONS
  Fe1 0 0 0
  Fe2 -0.5 -0.5 -0.5
  K_POINTS {automatic}
  14 14 14 0 0 0

As a result, with different parameters (nbnd=16,20; mixing_beta=0.01-0.9; smearing='mp','mv'; celldm(1) = 4-8; and different ecutwfc), were found only a non-magnetic solution, that is total magnetization = 0, absolute magnetization = 0. Nevertheless, we know that there is an antiferromagnetic solution for fcc iron. Could you please indicate the reason for the differences, or at least papers in which was solved a similar problem?
Thank you.
Buldashev Ivan, student.
South Ural State University.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111230/7cbe50c9/attachment.html>