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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