[QE-users] Problem with bands_pp in quantum espresso

[Naharin Jannath]

Hi..
I have a problem, that is I am shown this error when i'm trying for bands.x
calculation for bands_pp file in quantum espresso.. it says -

"Wrong classes for D_3d"

What can i do now? someone said ' it is due to the inconsistency in the
symmetry tolerance in QE. The suggestion is to try to make the structure
symmetric up to 9 digits"  I am not sure what I exactly need to do.. can
anyone help me?

My scf input file -

&CONTROL
    calculation='scf'
    prefix='aiida'
    outdir='./.'
    pseudo_dir='./.'
    etot_conv_thr =   4.0000000000d-05
    forc_conv_thr =   1.0000000000d-04
    tprnfor = .true.
    tstress = .true.
    verbosity = 'high'
/
&SYSTEM
    ibrav = 0
    nat = 4
    ntyp = 2
    nspin = 2
    degauss =   1.4699723600d-02
    ecutrho =   3.2000000000d+02
    ecutwfc =   4.0000000000d+01
    occupations = 'smearing'
    smearing = 'cold'
    starting_magnetization(1) =   1.0000000000d-01
    starting_magnetization(2) =   4.1666666667d-01
    nosym = .TRUE.
/
&ELECTRONS
    conv_thr =   8.0000000000d-10
    electron_maxstep = 80
    mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Cl     35.4527 cl_pbe_v1.4.uspp.F.UPF
Zr     91.224 Zr_pbe_v1.uspp.F.UPF
CELL_PARAMETERS (angstrom)
   3.445706354000   0.000000000000   0.000000000000
  -1.722852819000   2.984068617000   0.000000000000
   0.000000000000   0.000000000000  25.910261154000
ATOMIC_POSITIONS (crystal)
Zr       0.666666567   0.333333462   0.454088618
Zr       0.333333343   0.666666925   0.545911352
Cl       0.000000000   0.000000000   0.613045453
Cl       0.000000000   0.000000000   0.386954577
K_POINTS automatic
11 11 2 0 0 0


Bands input file -

&CONTROL
    calculation='bands'
    prefix='aiida'
    outdir='./.'
    pseudo_dir='./.'
    etot_conv_thr =   4.0000000000d-05
    forc_conv_thr =   1.0000000000d-04
    tprnfor = .true.
    tstress = .true.
    verbosity = 'high'

/
&SYSTEM
    ibrav = 0
    nat = 4
    ntyp = 2
    nspin = 2
    occupations = 'smearing'
    smearing = 'cold'
    starting_magnetization(1) =   1.0000000000d-01
    starting_magnetization(2) =   4.1666666667d-01
    degauss =   1.4699723600d-02
    ecutrho =   3.2000000000d+02
    ecutwfc =   4.0000000000d+01
/
&ELECTRONS
    conv_thr =   8.0000000000d-10
    electron_maxstep = 80
    mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Cl     35.4527 cl_pbe_v1.4.uspp.F.UPF
Zr     91.224 Zr_pbe_v1.uspp.F.UPF
CELL_PARAMETERS (angstrom)
   3.445706354000   0.000000000000   0.000000000000
  -1.722852819000   2.984068617000   0.000000000000
   0.000000000000   0.000000000000  25.910261154000
ATOMIC_POSITIONS (crystal)
Zr       0.666666567   0.333333462   0.454088618
Zr       0.333333343   0.666666925   0.545911352
Cl       0.000000000   0.000000000   0.613045453
Cl       0.000000000   0.000000000   0.386954577
K_POINTS crystal_b
8
0.0000000000 0.0000000000 0.0000000000 30 ! G
0.5000000000 0.0000000000 0.0000000000 30 ! M
0.3333333333 0.3333333333 0.0000000000 30 ! K
0.0000000000 0.0000000000 0.0000000000 30 ! G
0.0000000000 0.0000000000 0.5000000000 30 ! A
0.5000000000 0.0000000000 0.5000000000 30 ! L
0.3333333333 0.3333333333 0.5000000000 30 ! H
0.0000000000 0.0000000000 0.5000000000 30 ! A
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