[QE-users] AHC issue

[524ph1003 (Smruti Ranjan Swain)]

Dear All,
I am attempting to calculate the Anomalous Hall Conductivity (AHC) for a
magnetic system using Quantum ESPRESSO and Wannier90 with Spin-Orbit
Coupling (SOC).

Initially, using starting_magnetization in a non-collinear calculation led
to cdiag diagonalization convergence errors. To bypass this issue, I
performed an SCF calculation using fixed_magnetization along the z-axis,
taking the absolute magnetization value from a non-SOC calculation of the
same system.

Below is the relevant snippet of my SCF input file (scf.in):
 &SYSTEM
ibrav           = 0
nat             = 6
ntyp            = 3
nbnd            = 250
ecutwfc         = 80
ecutrho         = 960
input_dft       = 'PBE'
occupations     = 'smearing'
degauss         = 1.0000000000d-03
smearing        = 'gaussian'
noncolin        = .true.
lspinorb        = .true.
fixed_magnetization(1) = 0.0
fixed_magnetization(2) = 0.0
fixed_magnetization(3) = 0.69
/
&ELECTRONS
diagonalization = 'cg'
conv_thr        = 1.0000000000d-06
mixing_mode     = 'plain'
mixing_beta     = 1.0000000000d-02
electron_maxstep = 1000
startingwfc     = 'atomic'
startingpot     = 'atomic'
/
However, after performing adaptive refinement grid sampling


 Fermi energy (ev):   10.3577

 AHC (S/cm)       x          y          z
 ==========
 J0 term :      0.0000    -0.0015    -0.0014
 J1 term :      0.0002     0.0025     0.0007
 J2 term :      0.2503    -0.0418    -0.0187
 -------------------------------------------
 Total   :      0.2505    -0.0408    -0.0194
But intuitively  should get the maximum AHC value along the Z direction.

Please suggest what might be the cause, and if  there is a problem in the
input or any method error.

Thank you
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