[Pw_forum] FM relaxed to AFM!

[Jaret Qi]

Well, this only noticed when I introduced a vacuum. Maybe the reason was I run nspin=2 with calculation='scf'. I will try it with calculation='relax'. 
Thank you Stefano.

    On Thursday, February 4, 2016 9:50 PM, Stefano de Gironcoli <degironc at sissa.it> wrote:
 

 Starting_magnetization defines the initial magnetic configuration of your calculation but does not constrain the nature of the scf solution. Apparently your system likes more to be AFM 

stefano (sent from my phone)
On 05 Feb 2016, at 01:23, Jaret Qi <jaretqi at yahoo.com> wrote:


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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