[Pw_forum] FM relaxed to AFM!

Jaret Qi jaretqi at yahoo.com
Fri Feb 5 01:23:31 CET 2016


Dear QE users,
I run a ferromagnetic input where I used starting_magnetization(i)=1. But when I get the magnetization for all i type atoms, one of the atoms give a negative magnetic moment which means I got an antiferromagnetic system. This is totally confusing since I run the system as a ferromagnetic not antiferromagnetic.Any help?part of the input: /
 &system
    ibrav=0
    celldm(1)=7.540006694
    nat=55
    ntyp=7
    ecutwfc = 30 ,
    ecutrho=300
    occupations='smearing'
    degauss=0.02
    nspin=2
    starting_magnetization(3) = 1 
    lda_plus_u = .true.
    Hubbard_U(3)= 2
    Hubbard_J0(3)=0.7
 /
 &electrons
    mixing_beta=0.3,
    electron_maxstep=500
/
ATOMIC_SPECIES
  Sr    87.62      Sr.pbe-nsp-van.UPF
  La   138.90547   La.pbe-nsp-van.UPF
  Mn   54.938050   Mn.pbe-sp-van.UPF
  O    15.999400    O.pbe-n-rrkjus_psl.0.1.UPF
  Ti    47.867     Ti.pbe-sp-van_ak.UPF
  Pb   207.2       Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
  Zr    91.224     Zr.pbe-nsp-van.UPF

--------------------------------------------------------------------------------------
Thank you in advance!
-JaretASU
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