[QE-users] Wrong classes for C_6v

[Ho Viet Thang - Khoa Hoa]

Dear User,
I have got problem when I was running the band structures of bulk ZnO (hexagonal) using QE-7.3.1 version.
The scf and bands calculations were converged well but when I ran the bands.x I got a message:
task #         0
     from divide_class : error #         1
     Wrong classes for C_6v
Would you please help me to solve this problem?
Thank you very much
The input files of my calculations are the following:
#The input file of SCF Calculation
&CONTROL
  calculation = 'scf'
  outdir = './tmp/'
  prefix = 'zno'
  pseudo_dir = '/home/tvho/pseudo/'
/
&SYSTEM
  ibrav = 0
  celldm(1) = 6.117700
  nat = 4
  ntyp = 2
  ecutwfc =   40
  ecutrho =   320
  degauss =   0.003
  occupations = 'smearing'
  smearing = 'mv'
/
&ELECTRONS
  conv_thr =  1d-8
  electron_maxstep = 200
  mixing_beta =   0.5
/
ATOMIC_SPECIES
Zn     65.38 zn_pbesol_v1.uspp.F.UPF
O      15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS alat
 1.000000   0.000000   0.000000
-0.500000   0.866025   0.000000
 0.000000   0.000000   1.613066
ATOMIC_POSITIONS crystal
Zn           0.3333333333       0.6666666667       0.0005917000
Zn           0.6666666667       0.3333333333       0.5005917000
O            0.3333333333       0.6666666667       0.3797183000
O            0.6666666667       0.3333333333       0.8797183000
K_POINTS automatic
8 8 6 0 0 0
HUBBARD (ortho-atomic)
U Zn-3d 10
U O-2p 7
#The input file of band Calculation
&CONTROL
  calculation = 'bands'
  outdir = './tmp/'
  prefix = 'zno'
  pseudo_dir = '/home/tvho/pseudo/'
/
&SYSTEM
  ibrav = 0
  celldm(1) = 6.117700
  nat = 4
  ntyp = 2
  nbnd = 31
  ecutwfc =   40
  ecutrho =   320
  degauss =   0.003
  occupations = 'smearing'
  smearing = 'mv'
/
&ELECTRONS
  conv_thr =  1d-8
  electron_maxstep = 200
  mixing_beta =   0.5
/
ATOMIC_SPECIES
Zn     65.38 zn_pbesol_v1.uspp.F.UPF
O      15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS alat
 1.000000   0.000000   0.000000
-0.500000   0.866025   0.000000
 0.000000   0.000000   1.613066
ATOMIC_POSITIONS crystal
Zn           0.3333333333       0.6666666667       0.0005917000
Zn           0.6666666667       0.3333333333       0.5005917000
O            0.3333333333       0.6666666667       0.3797183000
O            0.6666666667       0.3333333333       0.8797183000
K_POINTS {crystal_b}
4
0.000000  0.000000    0.000000  20 !G
0.500000  0.000000    0.000000  10 !M
0.333333  0.333333    0.000000  20 !K
0.000000  0.000000    0.000000   10 !G
HUBBARD (ortho-atomic)
U Zn-3d 10
U O-2p 7
#The input file of bands_pp Calculation
&BANDS
  prefix = 'zno'
  outdir = './tmp/'
  filband = 'bands.dat'
/

Best regards,
Ho
the University of Danang, Viet Nam

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