<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear QE Users and developers, <div class=""><br class=""></div><div class="">I am trying to run a relativistic NSCF calculation of a slab using the non-relativistic collinear charge density. I see that a similar problem has been posted about 4 years ago, but no solution was provided.</div><div class=""><br class=""></div><div class=""><a href="https://lists.quantum-espresso.org/pipermail/users/2018-July/040944.html" class="">https://lists.quantum-espresso.org/pipermail/users/2018-July/040944.html</a></div><div class=""><br class=""></div><div class="">I have two NSCF calculations where spin quantization axes are in x and z directions to calculate the magnetic anisotropy energy. The initial SCF calculation, spin quantization axis in z calculation converges with no issues. Only the quantization axis in x calculation fails. As previously reported in the link, I have tried multiple optimizers (cg, paro, rmm-davidson, david), but none of them worked. Since that post was about 4 years old, I was wondering if there have been any solution to this since then. I have my input provided below in case you would like to have a look. </div><div class=""><br class=""></div><div class="">Thanks,</div><div class=""><br class=""></div><div class="">Kayahan Saritas</div><div class="">Yale University</div><div class=""><br class=""></div><div class=""><div class="">&CONTROL</div><div class=""> calculation = 'nscf'</div><div class=""> disk_io = 'low'</div><div class=""> outdir = 'pwscf_output'</div><div class=""> prefix = 'pwscf'</div><div class=""> pseudo_dir = './'</div><div class=""> restart_mode = 'from_scratch'</div><div class=""> tprnfor = .true.</div><div class=""> tstress = .true.</div><div class=""> verbosity = 'high'</div><div class=""> wf_collect = .true.</div><div class="">/</div><div class=""><br class=""></div><div class="">&SYSTEM</div><div class=""> angle1(1) = 90</div><div class=""> angle1(2) = 90</div><div class=""> angle1(3) = 90</div><div class=""> angle1(4) = 90</div><div class=""> angle2(1) = 0</div><div class=""> angle2(2) = 0</div><div class=""> angle2(3) = 0</div><div class=""> angle2(4) = 0</div><div class=""> degauss = 0.001</div><div class=""> ecutrho = 720</div><div class=""> ecutwfc = 60</div><div class=""> ibrav = 0</div><div class=""> lforcet = .true.</div><div class=""> lspinorb = .true.</div><div class=""> nat = 53</div><div class=""> nbnd = 960</div><div class=""> noinv = .true.</div><div class=""> noncolin = .true.</div><div class=""> nosym = .true.</div><div class=""> nosym_evc = .true.</div><div class=""> ntyp = 4</div><div class=""> occupations = 'smearing'</div><div class=""> smearing = 'm-v'</div><div class=""> starting_magnetization(1) = 1</div><div class=""> tot_charge = 0</div><div class="">/</div></div><div class=""><br class=""></div><div class=""><div class="">&ELECTRONS</div><div class=""> conv_thr = 1e-08</div><div class=""> diagonalization = 'paro'</div><div class=""> electron_maxstep = 1000</div><div class=""> mixing_beta = 0.2</div><div class=""> mixing_mode = 'plain'</div><div class="">/</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class=""> Fe 55.845000000000006 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</div><div class=""> O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div><div class=""> Pd 106.42 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF</div><div class=""> Si 28.086 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF</div></div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS bohr</div><div class="">…</div><div class=""><div class=""><br class=""></div><div class="">K_POINTS automatic</div><div class=""> 10 10 1 0 0 0</div><div class=""><br class=""></div><div class="">CELL_PARAMETERS bohr</div><div class=""> 10.44450878 0.00000000 0.00000000</div><div class=""> -5.22225439 9.04521004 0.00000000</div><div class=""> 0.00000000 0.00000000 76.75114374</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div></body></html>