<html><head></head><body><div class="ydpf1fa7774yahoo-style-wrap" style="font-size: 16px; font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><div style=""><div style=""><div style=""><font face="times new roman, new york, times, serif">Dear All QE users,</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">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?</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">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. </font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">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.</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">Thanks</font></div><div style=""><font face="times new roman, new york, times, serif">Yashika Gautam</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">------------------</font></div><div style=""><font face="times new roman, new york, times, serif">------------------</font></div><div style=""><font face="times new roman, new york, times, serif">Input files</font></div><div style=""><font face="times new roman, new york, times, serif">------------------</font></div><div style=""><b><font face="times new roman, new york, times, serif">scf.in</font></b></div><div style=""><font face="times new roman, new york, times, serif">&CONTROL</font></div><div style=""><font face="times new roman, new york, times, serif"> calculation = "scf"</font></div><div style=""><font face="times new roman, new york, times, serif"> prefix = "09c0x"</font></div><div style=""><font face="times new roman, new york, times, serif"> outdir = "./09c0x"</font></div><div style=""><font face="times new roman, new york, times, serif"> pseudo_dir = "./pse"</font></div><div style=""><font face="times new roman, new york, times, serif"> tprnfor = .TRUE.</font></div><div style=""><font face="times new roman, new york, times, serif"> forc_conv_thr = 1.0D-3</font></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">&SYSTEM</font></div><div style=""><font face="times new roman, new york, times, serif"> celldm(1) = 11.19562346</font></div><div style=""><font face="times new roman, new york, times, serif"> celldm(3) = 0.9</font></div><div style=""><font face="times new roman, new york, times, serif"> ecutwfc = 15.0000e+01</font></div><div style=""><font face="times new roman, new york, times, serif"> ibrav = 6</font></div><div style=""><font face="times new roman, new york, times, serif"> nat = 16</font></div><div style=""><font face="times new roman, new york, times, serif"> nspin = 2</font></div><div style=""><font face="times new roman, new york, times, serif"> ntyp = 4</font></div><div style=""><font face="times new roman, new york, times, serif"> occupations = 'smearing'</font></div><div style=""><span><font face="times new roman, new york, times, serif" style="background-color: inherit;"><span> </span>smearing = 'gaussian'</font></span></div><div style=""><span><font face="times new roman, new york, times, serif" style="background-color: inherit;"><span> </span>degauss = 0.01</font></span></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(1) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(2) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(3) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(4) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">&ELECTRONS</font></div><div style=""><font face="times new roman, new york, times, serif"> conv_thr = 1.00000e-07</font></div><div style=""><font face="times new roman, new york, times, serif"> mixing_beta = 3.50000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> mixing_mode = "local-TF"</font></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">K_POINTS {automatic}</font></div><div style=""><font face="times new roman, new york, times, serif"> 15 15 15 0 0 0</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">ATOMIC_SPECIES</font></div><div style=""><font face="times new roman, new york, times, serif">Co 58.9332 Co.pbe-spn-rrkjus_psl.0.3.1.UPF</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 54.93805 Mn.pbe-spn-rrkjus_psl.0.3.1.UPF</font></div><div style=""><font face="times new roman, new york, times, serif">Si 28.08550 Si.pbe-nl-rrkjus_psl.1.0.0.UPF</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">ATOMIC_POSITIONS {crystal}</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.000000 0.000000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.000000 0.500000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.500000 0.000000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.500000 0.500000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.250000 0.250000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.250000 0.750000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.750000 0.250000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.750000 0.750000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.500000 0.500000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.500000 0.000000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.000000 0.500000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.000000 0.000000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.750000 0.750000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.750000 0.250000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.250000 0.750000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.250000 0.250000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">---------</font></div><div dir="ltr" data-setdir="false" style=""><b><font face="times new roman, new york, times, serif">nscf.in </font></b></div><div dir="ltr" data-setdir="false" style=""><b><font face="times new roman, new york, times, serif"><br></font></b></div><div style=""><font face="times new roman, new york, times, serif">&CONTROL</font></div><div style=""><font face="times new roman, new york, times, serif"> calculation = "nscf"</font></div><div style=""><font face="times new roman, new york, times, serif"> prefix = "09c0x"</font></div><div style=""><font face="times new roman, new york, times, serif"> outdir = "./09c0x"</font></div><div style=""><font face="times new roman, new york, times, serif"> pseudo_dir = "./pse"</font></div><div style=""><font face="times new roman, new york, times, serif"> tprnfor = .TRUE.</font></div><div style=""><font face="times new roman, new york, times, serif"> forc_conv_thr = 1.0D-3</font></div><div style=""><span><font face="times new roman, new york, times, serif" style="background-color: inherit;"><span> </span>verbosity = 'high'</font></span></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">&SYSTEM</font></div><div style=""><font face="times new roman, new york, times, serif"> celldm(1) = 11.19562346</font></div><div style=""><font face="times new roman, new york, times, serif"> celldm(3) = 0.9</font></div><div style=""><font face="times new roman, new york, times, serif"> ecutwfc = 15.0000e+01</font></div><div style=""><font face="times new roman, new york, times, serif"> ibrav = 6</font></div><div style=""><font face="times new roman, new york, times, serif"> nat = 16</font></div><div style=""><font face="times new roman, new york, times, serif"> ntyp = 4</font></div><div style=""><font face="times new roman, new york, times, serif"> occupations = 'smearing'</font></div><div style=""><span><font face="times new roman, new york, times, serif" style="background-color: inherit;"><span> </span>smearing = 'gaussian'</font></span></div><div style=""><span><font face="times new roman, new york, times, serif" style="background-color: inherit;"><span> </span>degauss = 0.01</font></span></div><div style=""><font face="times new roman, new york, times, serif"> lforcet = .true.</font></div><div style=""><font face="times new roman, new york, times, serif"> lspinorb = .true.</font></div><div style=""><font face="times new roman, new york, times, serif"> noncolin = .true.</font></div><div style=""><font face="times new roman, new york, times, serif"> nosym = .true.</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(1) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(2) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(3) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> starting_magnetization(4) = 2.00000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> angle1(1)= 90.0, angle2(1)= 0.0</font></div><div style=""><font face="times new roman, new york, times, serif"> angle1(2)= 90.0, angle2(2)= 0.0</font></div><div style=""><font face="times new roman, new york, times, serif"> angle1(3)= 90.0, angle2(3)= 0.0</font></div><div style=""><font face="times new roman, new york, times, serif"> angle1(4)= 90.0, angle2(4)= 0.0</font></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">&ELECTRONS</font></div><div style=""><font face="times new roman, new york, times, serif"> conv_thr = 1.00000e-07</font></div><div style=""><font face="times new roman, new york, times, serif"> electron_maxstep = 1000</font></div><div style=""><font face="times new roman, new york, times, serif"> mixing_beta = 3.50000e-01</font></div><div style=""><font face="times new roman, new york, times, serif"> mixing_mode = "local-TF"</font></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">K_POINTS {automatic}</font></div><div style=""><font face="times new roman, new york, times, serif"> 15 15 15 0 0 0</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">ATOMIC_SPECIES</font></div><div style=""><font face="times new roman, new york, times, serif">Co 58.9332 Co.rel-pbe-spn-rrkjus_psl.0.3.1.UPF</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 54.93805 Mn.rel-pbe-spn-rrkjus_psl.0.3.1.UPF</font></div><div style=""><font face="times new roman, new york, times, serif">Si 28.08550 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">ATOMIC_POSITIONS {crystal}</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.000000 0.000000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.000000 0.500000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.500000 0.000000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Fe 0.500000 0.500000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.250000 0.250000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.250000 0.750000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.750000 0.250000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">Mn 0.750000 0.750000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.500000 0.500000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.500000 0.000000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.000000 0.500000 0.000000</font></div><div style=""><font face="times new roman, new york, times, serif">Co 0.000000 0.000000 0.500000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.750000 0.750000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.750000 0.250000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.250000 0.750000 0.250000</font></div><div style=""><font face="times new roman, new york, times, serif">Si 0.250000 0.250000 0.750000</font></div><div style=""><font face="times new roman, new york, times, serif">------------</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><b><font face="times new roman, new york, times, serif">Projwfc.in </font></b></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">&projwfc</font></div><div style=""><font face="times new roman, new york, times, serif"> prefix = "09c0x"</font></div><div style=""><font face="times new roman, new york, times, serif"> outdir = "./09c0x"</font></div><div style=""><font face="times new roman, new york, times, serif"> DeltaE = 0.001</font></div><div style=""><font face="times new roman, new york, times, serif"> degauss = 0.01</font></div><div style=""><font face="times new roman, new york, times, serif"> lforcet = .true.</font></div><div style=""><font face="times new roman, new york, times, serif"> lsym = .false.</font></div><div style=""><span><font face="times new roman, new york, times, serif" style="background-color: inherit;"><span></span> ef_0 = 17.7835841468559</font></span></div><div style=""><font face="times new roman, new york, times, serif"> filproj = "09c0xPMA"</font></div><div style=""><font face="times new roman, new york, times, serif">/</font></div><div style=""><font face="times new roman, new york, times, serif"><br></font></div><div style=""><font face="times new roman, new york, times, serif">--------------</font></div><div style=""><font face="times new roman, new york, times, serif">--------------</font></div><div style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br></div></div><br></div></div></body></html>