[QE-users] MAE calculations using QE6.7

[Yashika Gautam]

Dear All QE users,
I am attempting to compute the orbital-resolved magnetic anisotropy energy. To achieve this, I utilized projwfc.x with spin-orbit coupling, following the methodology outlined in PP/examples/ForceTheorem_example. However, I have observed a notable disparity between the atom-resolved MAE and the total MAE. What factors might contribute to this inconsistency?
Below is the input for one spin orientation (e.g., along the x-axis). For the z-axis, I have change the angle1 and dir. variables. 
Any assistance on this matter would be greatly appreciated. At present, I am considering increasing k-points density to obtain more accurate results. Could you kindly advise me on this? I need to make a presumption, as I have limited computational resources.
ThanksYashika Gautam

------------------------------------Input files------------------scf.in&CONTROL    calculation = "scf"    prefix = "09c0x"    outdir        = "./09c0x"    pseudo_dir    = "./pse"    tprnfor     = .TRUE.    forc_conv_thr = 1.0D-3/
&SYSTEM    celldm(1) = 11.19562346    celldm(3) = 0.9    ecutwfc                   =  15.0000e+01    ibrav                     = 6    nat                       = 16    nspin                     = 2    ntyp                      = 4       occupations = 'smearing' smearing    = 'gaussian' degauss     = 0.01    starting_magnetization(1) =  2.00000e-01    starting_magnetization(2) =  2.00000e-01    starting_magnetization(3) =  2.00000e-01    starting_magnetization(4) =  2.00000e-01/
&ELECTRONS    conv_thr         =  1.00000e-07    mixing_beta      =  3.50000e-01    mixing_mode = "local-TF"/
K_POINTS {automatic} 15  15  15  0 0 0
ATOMIC_SPECIESCo  58.9332  Co.pbe-spn-rrkjus_psl.0.3.1.UPFFe  55.845    Fe.pbe-spn-rrkjus_psl.0.2.1.UPFMn  54.93805  Mn.pbe-spn-rrkjus_psl.0.3.1.UPFSi  28.08550  Si.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}Fe      0.000000   0.000000   0.000000Fe      0.000000   0.500000   0.500000Fe      0.500000   0.000000   0.500000Fe      0.500000   0.500000   0.000000Mn      0.250000   0.250000   0.250000Mn      0.250000   0.750000   0.750000Mn      0.750000   0.250000   0.750000Mn      0.750000   0.750000   0.250000Co      0.500000   0.500000   0.500000Co      0.500000   0.000000   0.000000Co      0.000000   0.500000   0.000000Co      0.000000   0.000000   0.500000Si      0.750000   0.750000   0.750000Si      0.750000   0.250000   0.250000Si      0.250000   0.750000   0.250000Si      0.250000   0.250000   0.750000
---------nscf.in 
&CONTROL    calculation = "nscf"    prefix = "09c0x"    outdir        = "./09c0x"    pseudo_dir    = "./pse"    tprnfor     = .TRUE.    forc_conv_thr = 1.0D-3 verbosity = 'high'/
&SYSTEM    celldm(1) = 11.19562346    celldm(3) = 0.9    ecutwfc                   =  15.0000e+01    ibrav                     = 6    nat                       = 16    ntyp                      = 4    occupations = 'smearing' smearing    = 'gaussian' degauss     = 0.01    lforcet = .true.    lspinorb = .true.    noncolin = .true.    nosym = .true.    starting_magnetization(1) =  2.00000e-01    starting_magnetization(2) =  2.00000e-01    starting_magnetization(3) =  2.00000e-01    starting_magnetization(4) =  2.00000e-01    angle1(1)= 90.0, angle2(1)= 0.0    angle1(2)= 90.0, angle2(2)= 0.0    angle1(3)= 90.0, angle2(3)= 0.0    angle1(4)= 90.0, angle2(4)= 0.0/
&ELECTRONS    conv_thr         =  1.00000e-07    electron_maxstep = 1000    mixing_beta      =  3.50000e-01    mixing_mode = "local-TF"/
K_POINTS {automatic} 15  15  15  0 0 0
ATOMIC_SPECIESCo  58.9332  Co.rel-pbe-spn-rrkjus_psl.0.3.1.UPFFe  55.845    Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPFMn  54.93805  Mn.rel-pbe-spn-rrkjus_psl.0.3.1.UPFSi  28.08550  Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}Fe      0.000000   0.000000   0.000000Fe      0.000000   0.500000   0.500000Fe      0.500000   0.000000   0.500000Fe      0.500000   0.500000   0.000000Mn      0.250000   0.250000   0.250000Mn      0.250000   0.750000   0.750000Mn      0.750000   0.250000   0.750000Mn      0.750000   0.750000   0.250000Co      0.500000   0.500000   0.500000Co      0.500000   0.000000   0.000000Co      0.000000   0.500000   0.000000Co      0.000000   0.000000   0.500000Si      0.750000   0.750000   0.750000Si      0.750000   0.250000   0.250000Si      0.250000   0.750000   0.250000Si      0.250000   0.250000   0.750000------------
Projwfc.in 
&projwfc    prefix = "09c0x"    outdir = "./09c0x"    DeltaE = 0.001    degauss = 0.01    lforcet = .true.    lsym = .false.    ef_0 = 17.7835841468559    filproj = "09c0xPMA"/
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