[QE-users] unable to detect correct symmetry operation

[pranav kumar]

Thanks for the help. It solved the issue

On Fri, 5 Nov, 2021, 11:43 pm Paolo Giannozzi, <p.giannozzi at gmail.com>
wrote:

> You should replace
>    ATOMIC_POSITIONS alat
> with
>     ATOMIC_POSITIONS crystal
> in the supercell. No warranty it gives the same structure, but it gives
> the same number of symmetries
>
> Paolo
>
>
> On Fri, Nov 5, 2021 at 6:31 PM pranav kumar <prnvkmr4 at gmail.com> wrote:
>
>> &control
>>     calculation='relax'
>>     restart_mode='from_scratch',
>>     pseudo_dir ='.'
>>     outdir='./tmp/',
>>     prefix='al'
>>     tprnfor = .true.
>>     tstress = .true.
>>     disk_io='none'
>>  /
>>  &system
>>     ibrav= 11,A =4.1715,B=3.9285,C=4.05,nat= 1, ntyp= 1, ecutwfc =60,
>>     occupations='smearing', smearing='mv', degauss=0.02
>>
>>  /
>>  &electrons
>>     diagonalization='cg'
>>     mixing_beta = 0.7
>>  /
>> &ions
>> ion_dynamics='bfgs'
>> /
>>
>> ATOMIC_SPECIES
>>  Al  26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF
>> ATOMIC_POSITIONS alat
>>  Al 0.00 0.00 0.00
>> K_POINTS automatic                                                   15 15 15  0 0 0
>>
>>
>> This is primitive face centred orthorhombic cell with 8 point symmetry
>>
>>
>>
>> On Fri, 5 Nov, 2021, 10:39 pm Paolo Giannozzi, <p.giannozzi at gmail.com>
>> wrote:
>>
>>> Please provide the primitive cell with ibrav=11 as well
>>>
>>> Paolo
>>>
>>> On Fri, Nov 5, 2021 at 8:23 AM pranav kumar <prnvkmr4 at gmail.com> wrote:
>>>
>>>> I am doing test run with face centred orthorhombic structure, I took 4
>>>> atom conventional cell. QE code should have detected 8 symmetric
>>>> operations, while it is showing only 2 . Here is my input file
>>>>
>>>> &control
>>>>     calculation='relax'
>>>>     restart_mode='from_scratch',
>>>>     pseudo_dir ='.'
>>>>     outdir='./tmp/',
>>>>     prefix='al'
>>>>     tprnfor = .true.
>>>>     tstress = .true.
>>>>     disk_io='none'
>>>>  /
>>>>  &system
>>>>     ibrav=  0,A =4.05, nat=  4, ntyp= 1, ecutwfc =60,
>>>>     occupations='smearing', smearing='mv', degauss=0.02
>>>>
>>>>  /
>>>>  &electrons
>>>>     diagonalization='cg'
>>>>     mixing_beta = 0.7
>>>>  /
>>>> &ions
>>>> ion_dynamics='bfgs'
>>>> /
>>>> CELL_PARAMETERS alat
>>>> 1.03 0 0
>>>> 0 0.97 0
>>>> 0 0 1
>>>>
>>>> ATOMIC_SPECIES
>>>>  Al  26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF
>>>> ATOMIC_POSITIONS alat
>>>>  Al 0.00 0.00 0.00
>>>>  Al 0.50 0.50 0.00
>>>>  Al 0.50 0.00 0.50
>>>>  Al 0.00 0.50 0.50
>>>> K_POINTS automatic
>>>> 15 15 15  0 0 0
>>>>
>>>>
>>>> whereas primitive cell with ibrav=11 is detecting correct symmetry.
>>>> Kindly provide highlights on this issue.
>>>>
>>>> --
>>>>
>>>> PRANAV KUMAR
>>>>  Research Scholar
>>>> IIT MADRAS (AM18D011)
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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