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:
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
