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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