[Pw_forum] Wrong Symmetry

[Manu Hegde]

Hi Dae,

Corrected, it works well. Now I have a problem with SCF calculations. Now I
have a problem with total energy and it is showing positive values!!. What
is the reason for it?

Regards,
Manu

On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:

> 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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>
>
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