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