[Pw_forum] Question on the

[Pang Rui]

Dear all
  I want to calculate the magnetic coupling constants to get the Curie
temperature. So I tried to get some spin configuration. I start the
calculation as is showed in the end of this mail with lamda=2. The target
atom(Ni2) did not show the antiferromagnetic moment as I want but a 0.2
miuB ferromagnetic moment(0.7 was expected). Then I restarted with the
wavefunction and change lambda to 5. However, all magnetic moments reduced
into their half in the end and divated more from the constraining. 
Could anyone point out the error in my inputfile? Or give some advise?
This puzzled me for a long time.
The following is the inputfile. I omit the coordination part for short.
&control
    pseudo_dir = "~/pr/QE5/pseudo"
    outdir="./",
    calculation="scf",
 /
 &system
    ibrav=  0, nat=  133, ntyp= 3,
    ecutwfc = 80.0,
    occupations='smearing', 
    degauss=0.01,
    smearing='gauss' 
    starting_magnetization(1)= 0.0
    starting_magnetization(2)=0.1
    starting_magnetization(3)=0.1
    angle1(1)=90.0
    angle1(2)=90.0
    angle1(3)=90.0
    angle2(1)=0.0
    angle2(2)=0.0
    angle2(3)=180.0
    constrained_magnetization='atomic'
    lambda=5.0
    noncolin=.ture.
    nbnd=1200
/
 &electrons
    mixing_beta = 0.1
    electron_maxstep=150
 /
ATOMIC_SPECIES
 C 12 C.pbe-n-kjpaw_psl.0.1.UPF
 Ni 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
 Ni2 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
60 C atoms and 73 Ni atoms
K_POINTS automatic
2 2 1 0 0 0
CELL_PARAMETERS angstrom
    9.9673770000000008    0.0000000000000000    0.0000000000000000
    -4.9836885000000004    8.6320016909999993    0.0000000000000000
     0.0000000000000000    0.0000000000000000   27.0000000000000000
-- 
PostDoc
Department of Physics, South University of Science and Technology of China