[Pw_forum] FM relaxed to AFM!

[Stefano de Gironcoli]

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!
> -Jaret
> ASU
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