<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false"><div><div>Dear All,</div><div><br></div><div>I am trying to calculate "eband" values using SOC-NSCF calculations with fixed magnetization {like - magnetization along [001], z direction}, in the context of Magnetic anisotropy calculation.</div><div>However, each time I obtain a slightly different value for eband (like, -9532.98 Ry, -9532.89 Ry, etc). Notably, the scf-charge density is exactly the same every time.</div><div><br></div><div>I am calculating the eband values through the following procedure:-</div><div><br></div><div>(i) Get a well converged (with convergence criteria < 1.0e-09) non-relativistic charge density through scf-calculations.</div><div>(ii) After that, the nscf calculation with SOC and fixed magnetization direction is performed (kindly see the input file for more details).</div><div><br></div><div>The scf and nscf input files are as follow {CFA-(111) slabs} – </div><div><br></div><div>SCF input-file:-</div><div><br></div><div><i>&CONTROL</i></div><div><i> outdir = "./z111Top0"</i></div><div><i> prefix = "z111Top0"</i></div><div><i> calculation = "scf"</i></div><div><i> forc_conv_thr = 1.00000e-02</i></div><div><i> max_seconds = 252000</i></div><div><i> nstep = 100</i></div><div><i> pseudo_dir = "./"</i></div><div><i>/</i></div><div><i><br></i></div><div><i> </i></div><div><i><br></i></div><div><i>&SYSTEM</i></div><div><i> celldm(1) = 7.60747049</i></div><div><i> ibrav = 0</i></div><div><i> nat = 31</i></div><div><i> ntyp = 3</i></div><div><i> ecutwfc = 1.50000e+02</i></div><div><i> nspin = 2</i></div><div><i> occupations = "tetrahedra_opt"</i></div><div><i> starting_magnetization(1) = 0.00000e+00</i></div><div><i> starting_magnetization(2) = 2.00000e-01</i></div><div><i> starting_magnetization(3) = 2.00000e-01</i></div><div><i>/</i></div><div><i><br></i></div><div><i>&ELECTRONS</i></div><div><i> conv_thr = 1.00000e-09</i></div><div><i> electron_maxstep = 2000</i></div><div><i> mixing_beta = 4.00000e-01</i></div><div><i> mixing_mode = "local-TF"</i></div><div><i>/</i></div><div><i><br></i></div><div><i>K_POINTS {automatic}</i></div><div><i> 25 25 1 0 0 0</i></div><div><i><br></i></div><div><i>ATOMIC_SPECIES</i></div><div><i>Al 26.98154 Al.pbe-nl-rrkjus_psl.1.0.0.UPF</i></div><div><i>Co 58.93320 Co.pbe-spn-rrkjus_psl.0.3.1.UPF</i></div><div><i>Mn 54.93804 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF</i></div><div><i><br></i></div><div><i>CELL_PARAMETERS {alat}</i></div><div><i> 1.000000000 0.000000000 0.000000000</i></div><div><i> -0.500000000 0.866025404 0.000000000</i></div><div><i> 0.000000000 0.000000000 11.091685918</i></div><div><i><br></i></div><div><i>ATOMIC_POSITIONS {angstrom}</i></div><div><i>Co 0.000000000 0.000000000 10.095121784</i></div><div><i>Mn -0.000002000 2.324240000 10.858081301</i></div><div><i>Co 2.012852000 1.162118000 11.546721352</i></div><div><i>Al 0.000000000 0.000000000 12.472872380</i></div><div><i>Co -0.000002000 2.324240000 13.295499768</i></div><div><i>Fe 2.012852000 1.162118000 14.108629000</i></div><div><i>Fe -0.000002000 2.324240000 30.543169000</i></div><div><i>Co 0.000000000 0.000000000 14.930222000</i></div><div><i>Co 0.000000000 0.000000000 29.721576000</i></div><div><i>Al -0.000002000 2.324240000 15.752261000</i></div><div><i>Al 2.012852000 1.162118000 28.899537000</i></div><div><i>Fe 0.000000000 0.000000000 17.395447000</i></div><div><i>Fe 0.000000000 0.000000000 27.256351000</i></div><div><i>Co -0.000002000 2.324240000 18.217041000</i></div><div><i>Co 2.012852000 1.162118000 26.434757000</i></div><div><i>Al 2.012852000 1.162118000 19.039080000</i></div><div><i>Al -0.000002000 2.324240000 25.612718000</i></div><div><i>Fe -0.000002000 2.324240000 20.682266000</i></div><div><i>Fe 2.012852000 1.162118000 23.969532000</i></div><div><i>Co 2.012852000 1.162118000 21.504306000</i></div><div><i>Co -0.000002000 2.324240000 23.147492000</i></div><div><i>Al 0.000000000 0.000000000 22.325899000</i></div><div><i>Co 0.000000000 0.000000000 24.791125000</i></div><div><i>Co 0.000000000 0.000000000 19.860673000</i></div><div><i>Co -0.000002000 2.324240000 28.077944000</i></div><div><i>Co 2.012852000 1.162118000 16.573854000</i></div><div><i>Co 2.012852000 1.162118000 31.356298232</i></div><div><i>Al 0.000000000 0.000000000 32.178925620</i></div><div><i>Co -0.000002000 2.324240000 33.105076648</i></div><div><i>Fe 2.012852000 1.162118000 33.793716699</i></div><div><i>Co 0.000000000 0.000000000 34.556676216</i></div><div><i><br></i></div><div><i>------------------</i></div><div><i><br></i></div><div>NSCF Input file<i> :- </i></div><div><i><br></i></div><div><i>&CONTROL</i></div><div><i> outdir = "./z111Top0"</i></div><div><i> prefix = "z111Top0"</i></div><div><i> calculation = "nscf"</i></div><div><i> forc_conv_thr = 1.00000e-02</i></div><div><i> max_seconds = 252000</i></div><div><i> nstep = 100</i></div><div><i> pseudo_dir = "./"</i></div><div><i> verbosity = 'high'</i></div><div><i>/</i></div><div><i><br></i></div><div><i>&SYSTEM</i></div><div><i> celldm(1) = 7.60747049</i></div><div><i> ibrav = 0</i></div><div><i> nat = 31</i></div><div><i> ntyp = 3</i></div><div><i> ecutwfc = 1.50000e+02</i></div><div><i> lforcet = .true.</i></div><div><i> lspinorb = .true.</i></div><div><i> noncolin = .true.</i></div><div><i> nosym = .true.</i></div><div><i> angle1(1)= 0.0, angle2(1)= 0.0</i></div><div><i> angle1(2)= 0.0, angle2(2)= 0.0</i></div><div><i> angle1(3)= 0.0, angle2(3)= 0.0</i></div><div><i> occupations = "tetrahedra_opt"</i></div><div><i> starting_magnetization(1) = 0.00000e+00</i></div><div><i> starting_magnetization(2) = 2.00000e-01</i></div><div><i> starting_magnetization(3) = 2.00000e-01</i></div><div><i>/</i></div><div><i><br></i></div><div><i>&ELECTRONS</i></div><div><i> conv_thr = 1.00000e-09</i></div><div><i> electron_maxstep = 2000</i></div><div><i> mixing_beta = 4.00000e-01</i></div><div><i> mixing_mode = "local-TF"</i></div><div><i>/</i></div><div><i><br></i></div><div><i>K_POINTS {automatic}</i></div><div><i> 25 25 1 0 0 0</i></div><div><i><br></i></div><div><i>ATOMIC_SPECIES</i></div><div><i>Al 26.98154 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF</i></div><div><i>Co 58.93320 Co.rel-pbe-spn-rrkjus_psl.0.3.1.UPF</i></div><div><i>Fe 54.93804 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</i></div><div><i><br></i></div><div><i>CELL_PARAMETERS {alat}</i></div><div><i> 1.000000000 0.000000000 0.000000000</i></div><div><i> -0.500000000 0.866025404 0.000000000</i></div><div><i> 0.000000000 0.000000000 11.091685918</i></div><div><i><br></i></div><div><i>ATOMIC_POSITIONS {angstrom}</i></div><div><i>Co 0.000000000 0.000000000 10.095121784</i></div><div><i>Fe -0.000002000 2.324240000 10.858081301</i></div><div><i>Co 2.012852000 1.162118000 11.546721352</i></div><div><i>Al 0.000000000 0.000000000 12.472872380</i></div><div><i>Co -0.000002000 2.324240000 13.295499768</i></div><div><i>Fe 2.012852000 1.162118000 14.108629000</i></div><div><i>Fe -0.000002000 2.324240000 30.543169000</i></div><div><i>Co 0.000000000 0.000000000 14.930222000</i></div><div><i>Co 0.000000000 0.000000000 29.721576000</i></div><div><i>Al -0.000002000 2.324240000 15.752261000</i></div><div><i>Al 2.012852000 1.162118000 28.899537000</i></div><div><i>Fe 0.000000000 0.000000000 17.395447000</i></div><div><i>Fe 0.000000000 0.000000000 27.256351000</i></div><div><i>Co -0.000002000 2.324240000 18.217041000</i></div><div><i>Co 2.012852000 1.162118000 26.434757000</i></div><div><i>Al 2.012852000 1.162118000 19.039080000</i></div><div><i>Al -0.000002000 2.324240000 25.612718000</i></div><div><i>Fe -0.000002000 2.324240000 20.682266000</i></div><div><i>Fe 2.012852000 1.162118000 23.969532000</i></div><div><i>Co 2.012852000 1.162118000 21.504306000</i></div><div><i>Co -0.000002000 2.324240000 23.147492000</i></div><div><i>Al 0.000000000 0.000000000 22.325899000</i></div><div><i>Co 0.000000000 0.000000000 24.791125000</i></div><div><i>Co 0.000000000 0.000000000 19.860673000</i></div><div><i>Co -0.000002000 2.324240000 28.077944000</i></div><div><i>Co 2.012852000 1.162118000 16.573854000</i></div><div><i>Co 2.012852000 1.162118000 31.356298232</i></div><div><i>Al 0.000000000 0.000000000 32.178925620</i></div><div><i>Co -0.000002000 2.324240000 33.105076648</i></div><div><i>Fe 2.012852000 1.162118000 33.793716699</i></div><div><i>Co 0.000000000 0.000000000 34.556676216</i></div><div><br></div><div>----------------------------------</div><div><br></div><div>I also have performed calculations with three different versions of QE (6.4, 7.1 and 7.3); but experience similar issues.</div><div><br></div><div>Kindly help me for the same. Any help will be greatly appreciated.</div></div><br></div></div></body></html>