[Pw_forum] Wrong Symmetry

[Dae Kwang Jun]

Dear Manu Hedge,

I think that you are using Wyckoff positions. If you are using Wyckoff
positions, I think you should use the space_group and change the crystal
option in ATOMIC_POSITIONS to crystal_sg.

Sincerely,

Dae Kwang Jun


On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <mhegde at uwaterloo.ca> wrote:

> 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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