[QE-users] Error in routine c_bands

[Liang Yihao]

Hi everyone,
I was doing a nscf calculation for monolayer MoS2.  Given below is my input script. The output file has set electron_maxstep = 150, scf_must_converge = .true. And Error in routine c_bands (1): too many bands are not converged. What could be the problem ?

&CONTROL
  calculation = 'nscf'
  etot_conv_thr =   2.4000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.8000000000d+02
  ecutwfc =   3.5000000000d+01
  ibrav = 0
  nat = 24
  nosym = .false.
  ntyp = 2
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   4.8000000000d-09
  electron_maxstep = 150
  scf_must_converge = .true
  mixing_beta =   4.0000000000d-01
/
&IONS
/
ATOMIC_SPECIES
Mo     95.96 Mo_ONCV_PBEsol-1.0.upf
S      32.065 s_pbesol_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
Mo           0.1250000000       0.1250000000       0.0000000000
S            0.3105000000       0.1250000000       0.0000000000
S            0.4395000000       0.1250000000       0.0000000000
Mo           0.1250000000       0.3750000000       0.0000000000
S            0.3105000000       0.3750000000       0.0000000000
S            0.4395000000       0.3750000000       0.0000000000
Mo           0.1250000000       0.6250000000       0.0000000000
S            0.3105000000       0.6250000000       0.0000000000
S            0.4395000000       0.6250000000       0.0000000000
Mo           0.1250000000       0.8750000000       0.0000000000
S            0.3105000000       0.8750000000       0.0000000000
S            0.4395000000       0.8750000000       0.0000000000
Mo           0.6250000000       0.1250000000       0.0000000000
S            0.8105000000       0.1250000000       0.0000000000
S            0.9395000000       0.1250000000       0.0000000000
Mo           0.6250000000       0.3750000000       0.0000000000
S            0.8105000000       0.3750000000       0.0000000000
S            0.9395000000       0.3750000000       0.0000000000
Mo           0.6250000000       0.6250000000       0.0000000000
S            0.8105000000       0.6250000000       0.0000000000
S            0.9395000000       0.6250000000       0.0000000000
Mo           0.6250000000       0.8750000000       0.0000000000
S            0.8105000000       0.8750000000       0.0000000000
S            0.9395000000       0.8750000000       0.0000000000
K_POINTS automatic
4 6 6 0 0 0
CELL_PARAMETERS angstrom
     24.6000000000       0.0000000000       0.0000000000
      0.0000000000      12.6000000000       0.0000000000
      0.0000000000       0.0000000000      15.0000000000

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Regards
Yihao
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