[QE-users] magnetic moment issue for a half-metal

[Dr. K. C. Bhamu]

Dear QE Users,

I am running a AFM case, QE.in is undermentioned, aiming to get the atomic
magnetic moment for Cr. In literature, it is reported ~1.5 mue_b for each
Cr.

I tried with many configurations for starting magnetization and for each
configuration I am getting total (MMT)  and well atomic magnetic (MMI)
moment zero.

I am only getting the magnetic moment in the vicinity of reported value if
I take ecutwfc 20 and ecutrho 200 which is below and in tune with
literature.

I took
  nspin=2,
  starting_magnetization(3)=1,
  starting_magnetization(4)=-1,

     Magnetic moment per site:
     atom:    1    charge:    2.1886    magn:   -0.0429    constr:    0.0000
     atom:    2    charge:   10.6671    magn:    0.0204    constr:    0.0000
     atom:    3    charge:   12.3448    magn:   -1.7550    constr:    0.0000
     atom:    4    charge:   12.3094    magn:    1.8137    constr:    0.0000


for rest, all configurations, the MMT (total) or MMI (atom dependent) is
always zero.


other configurations, that I used.

  nspin=2,
  starting_magnetization(3)=2,
  starting_magnetization(4)=-2,
or
  nspin=2,
 starting_magnetization(3)=1,
or
  nspin=2,
  starting_magnetization=05d,

*for a range of ecutwfc and ecutrho*

Could you please correct me if I am doing any mistake somewhere? I am using
rrkjus PPs.

#================ QE.in ==================

&CONTROL
  calculation='scf',
  outdir='.',
  prefix='pwscf',
  pseudo_dir='.',
  verbosity='low',
/

&SYSTEM
  ibrav=2,
  celldm(1)=11.0560959151d0,
  nat=4,
  ntyp=3,
  ecutwfc=$k,
  ecutrho=$p,
  input_dft='pbe',
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
  conv_thr=1d-08,
  mixing_beta=0.7d0,
/

ATOMIC_SPECIES
  Cr 51.996100d0 Cr.UPF
  Si 28.085500d0 Si.UPF
  Zn 65.409000d0 Zn.UPF

ATOMIC_POSITIONS {crystal}
  Si   0.0000000000d0   0.0000000000d0   0.0000000000d0
  Zn   0.7500000000d0   0.7500000000d0   0.7500000000d0
  Cr   0.2500000000d0   0.2500000000d0   0.2500000000d0
  Cr   0.5000000000d0   0.5000000000d0   0.5000000000d0

K_POINTS {automatic}
  12 12 12 0 0 0
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