[Pw_forum] Wrong Symmetry

Manu Hegde mhegde at uwaterloo.ca
Tue May 31 03:41:18 CEST 2016


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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