Hello QE Users,
I am trying to calculate band structure of bixbite indium oxide., but it is
giving wrong symmetry operation, saying no symmetry found. Could anyone
help me to overcome from this problem?. Here is my input data,
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/user/espresso-5.3.0/ino/' ,
pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
prefix = 'inouc' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 3,
A = 10.117,
nat = 3,
ntyp = 3,
ecutwfc = 50,
/
&ELECTRONS
conv_thr = 1.D-6,
/
ATOMIC_SPECIES
In1 114.81800 In.pbe-d-rrkjus.UPF
In2 114.81800 In.pbe-d-rrkjus.UPF
O1 15.99900 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
In1 0.250 0.250 0.250
In2 0.467 0.000 0.255
O1 0.391 0.154 0.382
K_POINTS automatic
6 6 6 0 0 0
Thanks and Regards,
Manu Hegde
University of Waterloo
Canada
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