[Pw_forum] Wrong Symmetry

[Paolo Giannozzi]

A positive total energy is a clear signal of an incorrect structure.
Positive values for Kohn-Sham eigenvalues mean nothing

Paolo

On Tue, May 31, 2016 at 8:00 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222