[QE-users] Wrong classes for C_6v

[Paolo Giannozzi]

In order to use the symmetry analysis, you should provide the lattice 
via the "ibrav" and "celldm" (or A, B, C, ...) parameters. In your case:
   ibrav=4            ! hexagonal lattice
   celldm(1)=6.117700 ! a in Bohr radii
   celldm(3)=1.613066 ! c/a

Paolo

On 8/27/24 15:01, Ho Viet Thang - Khoa Hoa wrote:
> 	
> Non si ricevono spesso messaggi di posta elettronica da 
> hvthang at dut.udn.vn. Informazioni sul perché è importante 
> <https://aka.ms/LearnAboutSenderIdentification>
> 	
> 
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216