[QE-users] magnetic moment and absolute magnetization

[Pooja Vyas]

My input script is as follows:

&CONTROL
  calculation = 'scf'
  prefix = 'v3al'
  outdir = './'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/

&SYSTEM
  ibrav = 2
  celldm(1) = 11.512210722
!  space_group = 225
  nat = 4
  ntyp = 4
  ecutwfc = 60
  ecutrho = 400
  occupations = 'smearing'
  smearing = 'cold'
  degauss = 0.005
  nspin = 2
  starting_magnetization(1)=0.0
  starting_magnetization(2)=0.0
  starting_magnetization(3)=0.3
  starting_magnetization(4)=-0.3
/

&ELECTRONS
/

ATOMIC_SPECIES
Al 26.9815 Al.pbe-n-van.UPF
V1 50.9415 V.pbe-n-van.UPF
V2 50.9415 V.pbe-n-van.UPF
V3 50.9415 V.pbe-n-van.UPF

ATOMIC_POSITIONS (crystal)
Al            0.0000000000       -0.0000000000       -0.0000000000
V1            0.5000000000        0.5000000000        0.5000000000
V2            0.2500000000        0.2500000000        0.2500000000
V3            0.7500000000        0.7500000000        0.7500000000


K_POINTS automatic
  20 20 20 0 0 0
-------------------------------------
The magnetic moment per site is:
     atom   1 (R=0.179)  charge=  1.5425  magn= -0.0000
     atom   2 (R=0.179)  charge=  3.4200  magn=  0.0003
     atom   3 (R=0.179)  charge=  3.3857  magn=  1.3175
     atom   4 (R=0.179)  charge=  3.3853  magn= -1.3178

and      total magnetization       =    -0.00 Bohr mag/cell
            absolute magnetization    =     3.43 Bohr mag/cell

The sum of the individual magnetic moment does not give the value equal to
that of absolute magnetization. Also the reported values of moments are
1.75 and -1.75. Why is there a difference between sum of moments and
absolute value? and why are the moments low?
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