Dear QE Users and developers, 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.
https://lists.quantum-espresso.org/pipermail/users/2018-July/040944.html <https://lists.quantum-espresso.org/pipermail/users/2018-July/040944.html> 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. Thanks, Kayahan Saritas Yale University &CONTROL calculation = 'nscf' disk_io = 'low' outdir = 'pwscf_output' prefix = 'pwscf' pseudo_dir = './' restart_mode = 'from_scratch' tprnfor = .true. tstress = .true. verbosity = 'high' wf_collect = .true. / &SYSTEM angle1(1) = 90 angle1(2) = 90 angle1(3) = 90 angle1(4) = 90 angle2(1) = 0 angle2(2) = 0 angle2(3) = 0 angle2(4) = 0 degauss = 0.001 ecutrho = 720 ecutwfc = 60 ibrav = 0 lforcet = .true. lspinorb = .true. nat = 53 nbnd = 960 noinv = .true. noncolin = .true. nosym = .true. nosym_evc = .true. ntyp = 4 occupations = 'smearing' smearing = 'm-v' starting_magnetization(1) = 1 tot_charge = 0 / &ELECTRONS conv_thr = 1e-08 diagonalization = 'paro' electron_maxstep = 1000 mixing_beta = 0.2 mixing_mode = 'plain' / ATOMIC_SPECIES Fe 55.845000000000006 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.42 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.086 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS bohr … K_POINTS automatic 10 10 1 0 0 0 CELL_PARAMETERS bohr 10.44450878 0.00000000 0.00000000 -5.22225439 9.04521004 0.00000000 0.00000000 0.00000000 76.75114374
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